3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethenyl]benzonitrile

C27H29NO3 — CID 54485703

IUPAC3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethenyl]benzonitrile
SMILESCOc1ccc(C2(C=Cc3cccc(C#N)c3)CCC(=O)CC2)cc1OC1CCCC1
InChIInChI=1S/C27H29NO3/c1-30-25-10-9-22(18-26(25)31-24-7-2-3-8-24)27(15-12-23(29)13-16-27)14-11-20-5-4-6-21(17-20)19-28/h4-6,9-11,14,17-18,24H,2-3,7-8,12-13,15-16H2,1H3
InChIKeyXSDNYFRALCNYCN-UHFFFAOYSA-N
MW415.53 g/mol
LogP5.98
Rot. Bonds6

About 3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethenyl]benzonitrile

3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethenyl]benzonitrile (PubChem CID 54485703) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is 3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethenyl]benzonitrile
PubChem CID54485703
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethenyl]benzonitrile
SMILESCOc1ccc(C2(C=Cc3cccc(C#N)c3)CCC(=O)CC2)cc1OC1CCCC1
InChIInChI=1S/C27H29NO3/c1-30-25-10-9-22(18-26(25)31-24-7-2-3-8-24)27(15-12-23(29)13-16-27)14-11-20-5-4-6-21(17-20)19-28/h4-6,9-11,14,17-18,24H,2-3,7-8,12-13,15-16H2,1H3
InChIKeyXSDNYFRALCNYCN-UHFFFAOYSA-N
XLogP5.98
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethenyl]benzonitrile with MolForge

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Related Compounds

1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbaldehyde
CID 10495633
methyl 3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethynyl]benzoate
CID 15392032
8-(3-cyclopentyloxy-4-methoxyphenyl)-1,4-dioxaspiro[4.5]decane-8-carbaldehyde
CID 15392037
3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclohexan-1-one
CID 15392008
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclopentane-1-carbonitrile
CID 154535456
1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methyl-4-oxocyclohexane-1-carbonitrile;N,N-dimethylmethanamine
CID 142862995
3-amino-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylcyclohexane-1-carbonitrile
CID 57113965
methyl 1-amino-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylate
CID 56978038
3-[N-[(3-cyanophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid
CID 59179032
1-(3-cyclopentyloxy-4-methoxyphenyl)-4-methoxycyclohex-3-ene-1-carbonitrile
CID 15293880
N-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetamide
CID 18663795
2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117463719

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethenyl]benzonitrile?
The IUPAC name of 3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethenyl]benzonitrile (CID 54485703) is 3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethenyl]benzonitrile.
What is the SMILES notation for 3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethenyl]benzonitrile?
The canonical SMILES for 3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethenyl]benzonitrile is COc1ccc(C2(C=Cc3cccc(C#N)c3)CCC(=O)CC2)cc1OC1CCCC1.
What is the InChIKey of 3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethenyl]benzonitrile?
The InChIKey is XSDNYFRALCNYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3/c1-30-25-10-9-22(18-26(25)31-24-7-2-3-8-24)27(15-12-23(29)13-16-27)14-11-20-5-4-6-21(17-20)19-28/h4-6,9-11,14,17-18,24H,2-3,7-8,12-13,15-16H2,1H3.
What are the key properties of 3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethenyl]benzonitrile?
3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethenyl]benzonitrile has a molecular weight of 415.53 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethenyl]benzonitrile is sourced from PubChem (CID 54485703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).