ISDA: 9Z5O

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C01

IUPAC Name: 5-{2-[(5-phenylpentyl)oxy]ethyl}-2,3-dihydro-1-benzofuran

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CCCCCOCCc2ccc3c(c2)CCO3)cc1

InChI: InChI=1S/C21H26O2/c1-3-7-18(8-4-1)9-5-2-6-14-22-15-12-19-10-11-21-20(17-19)13-16-23-21/h1,3-4,7-8,10-11,17H,2,5-6,9,12-16H2

InChI Key: YQUZEOHHLVGFGD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H26 O2

Molecular weight: 310.430

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 9

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	5-{2-[(5-phenylpentyl)oxy]ethyl}-2,3-dihydro-1-benzofuran
OpenEye OEToolkits	3.1.0.0	5-[2-(5-phenylpentoxy)ethyl]-2,3-dihydro-1-benzofuran

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	c1c(ccc2OCCc12)CCOCCCCCc1ccccc1
InChI	InChI	1.06	InChI=1S/C21H26O2/c1-3-7-18(8-4-1)9-5-2-6-14-22-15-12-19-10-11-21-20(17-19)13-16-23-21/h1,3-4,7-8,10-11,17H,2,5-6,9,12-16H2
InChIKey	InChI	1.06	YQUZEOHHLVGFGD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C(CCOCCc1ccc2OCCc2c1)CCc3ccccc3
SMILES	CACTVS	3.385	C(CCOCCc1ccc2OCCc2c1)CCc3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)CCCCCOCCc2ccc3c(c2)CCO3
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)CCCCCOCCc2ccc3c(c2)CCO3