ISDA: 9UJ1

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EPD

IUPAC Name: (~{E})-4-(7-methoxy-2-oxidanylidene-chromen-8-yl)-2-methyl-~{N},~{N}-dipropyl-but-2-enamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1ccc2ccccc2o1

InChI: InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H

InChI Key: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H27 N O4

Molecular weight: 357.443

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 12

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(~{E})-4-(7-methoxy-2-oxidanylidene-chromen-8-yl)-2-methyl-~{N},~{N}-dipropyl-but-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H27NO4/c1-5-13-22(14-6-2)21(24)15(3)7-10-17-18(25-4)11-8-16-9-12-19(23)26-20(16)17/h7-9,11-12H,5-6,10,13-14H2,1-4H3
InChIKey	InChI	1.06	LVDCERBZZDZBAB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCN(CCC)C(=O)C(/C)=C/Cc1c(OC)ccc2C=CC(=O)Oc12
SMILES	CACTVS	3.385	CCCN(CCC)C(=O)C(C)=CCc1c(OC)ccc2C=CC(=O)Oc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCN(CCC)C(=O)/C(=C/Cc1c(ccc2c1OC(=O)C=C2)OC)/C
SMILES	OpenEye OEToolkits	2.0.7	CCCN(CCC)C(=O)C(=CCc1c(ccc2c1OC(=O)C=C2)OC)C