4-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxymethyl]benzonitrile

C26H27Cl2NO2 — CID 69251918

IUPAC4-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxymethyl]benzonitrile
SMILESCCCCC1(C2CCCC2)Cc2cc(OCc3ccc(C#N)cc3)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C26H27Cl2NO2/c1-2-3-12-26(20-6-4-5-7-20)14-19-13-21(23(27)24(28)22(19)25(26)30)31-16-18-10-8-17(15-29)9-11-18/h8-11,13,20H,2-7,12,14,16H2,1H3
InChIKeyOQDCYNXLJOTCOA-UHFFFAOYSA-N
MW456.41 g/mol
LogP7.55
Rot. Bonds7

About 4-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxymethyl]benzonitrile

4-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxymethyl]benzonitrile (PubChem CID 69251918) has the molecular formula C26H27Cl2NO2 and a molecular weight of 456.41 g/mol. Its IUPAC name is 4-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxymethyl]benzonitrile
PubChem CID69251918
Molecular FormulaC26H27Cl2NO2
Molecular Weight456.41 g/mol
Exact Mass455.14
IUPAC Name4-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxymethyl]benzonitrile
SMILESCCCCC1(C2CCCC2)Cc2cc(OCc3ccc(C#N)cc3)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C26H27Cl2NO2/c1-2-3-12-26(20-6-4-5-7-20)14-19-13-21(23(27)24(28)22(19)25(26)30)31-16-18-10-8-17(15-29)9-11-18/h8-11,13,20H,2-7,12,14,16H2,1H3
InChIKeyOQDCYNXLJOTCOA-UHFFFAOYSA-N
XLogP7.55
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.41
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxymethyl]benzonitrile with MolForge

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Related Compounds

8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanal
CID 155741408
6-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]hexanoic acid
CID 155391255
4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]butanenitrile
CID 14302201
4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-oxo-3H-inden-5-yl)oxy]butanal
CID 155741407
4-(pentoxymethyl)benzonitrile
CID 43275136
4-chloro-2-[(4-cyanophenyl)methoxy]benzonitrile
CID 80708494
4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]benzonitrile
CID 4825255
2-[(4-cyanophenyl)methoxy]-5-fluorobenzenesulfonyl chloride
CID 82911140
4-chloro-2-[(4-cyanophenyl)methoxy]benzamide
CID 47467976
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
4-[[2-[(4-cyanophenyl)methoxy]-4-methylphenoxy]methyl]benzonitrile
CID 143291825
4-[(4-tert-butyl-2-methylphenoxy)methyl]benzonitrile
CID 43237648

Frequently Asked Questions

What is the IUPAC name of 4-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxymethyl]benzonitrile?
The IUPAC name of 4-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxymethyl]benzonitrile (CID 69251918) is 4-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 4-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxymethyl]benzonitrile?
The canonical SMILES for 4-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxymethyl]benzonitrile is CCCCC1(C2CCCC2)Cc2cc(OCc3ccc(C#N)cc3)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 4-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxymethyl]benzonitrile?
The InChIKey is OQDCYNXLJOTCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2NO2/c1-2-3-12-26(20-6-4-5-7-20)14-19-13-21(23(27)24(28)22(19)25(26)30)31-16-18-10-8-17(15-29)9-11-18/h8-11,13,20H,2-7,12,14,16H2,1H3.
What are the key properties of 4-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxymethyl]benzonitrile?
4-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxymethyl]benzonitrile has a molecular weight of 456.41 g/mol, XLogP of 7.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 69251918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).