A64

4'-ISOPROPYLFLAVONE

Created:	2013-06-07
Last modified:	2014-09-05

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1 entries where A64 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	0
Bond Count	38
Aromatic Bond Count	12

2D diagram of A64

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Chemical Component Summary
Name	4'-ISOPROPYLFLAVONE
Systematic Name (OpenEye OEToolkits)	2-(4-propan-2-ylphenyl)chromen-4-one
Formula	C₁₈ H₁₆ O₂
Molecular Weight	264.318
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1c3c(OC(=C1)c2ccc(cc2)C(C)C)cccc3
SMILES	CACTVS	3.385	CC(C)c1ccc(cc1)C2=CC(=O)c3ccccc3O2
SMILES	OpenEye OEToolkits	1.9.2	CC(C)c1ccc(cc1)C2=CC(=O)c3ccccc3O2
Canonical SMILES	CACTVS	3.385	CC(C)c1ccc(cc1)C2=CC(=O)c3ccccc3O2
Canonical SMILES	OpenEye OEToolkits	1.9.2	CC(C)c1ccc(cc1)C2=CC(=O)c3ccccc3O2
InChI	InChI	1.03	InChI=1S/C18H16O2/c1-12(2)13-7-9-14(10-8-13)18-11-16(19)15-5-3-4-6-17(15)20-18/h3-12H,1-2H3
InChIKey	InChI	1.03	PYTOHIUBXSJKQH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2431867
PubChem	2802462
ChEMBL	CHEMBL2431867

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