4-[(E)-3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxoprop-1-enyl]benzonitrile

C23H24N2O2 — CID 9466578

IUPAC4-[(E)-3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxoprop-1-enyl]benzonitrile
SMILESCOc1ccc([C@H]2CCCCCN2C(=O)/C=C/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H24N2O2/c1-27-21-13-11-20(12-14-21)22-5-3-2-4-16-25(22)23(26)15-10-18-6-8-19(17-24)9-7-18/h6-15,22H,2-5,16H2,1H3/b15-10+/t22-/m1/s1
InChIKeyGPKKOEYOIVGWGN-RCJYHZQCSA-N
MW360.46 g/mol
LogP4.72
Rot. Bonds4

About 4-[(E)-3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxoprop-1-enyl]benzonitrile

4-[(E)-3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxoprop-1-enyl]benzonitrile (PubChem CID 9466578) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 4-[(E)-3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxoprop-1-enyl]benzonitrile
PubChem CID9466578
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name4-[(E)-3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxoprop-1-enyl]benzonitrile
SMILESCOc1ccc([C@H]2CCCCCN2C(=O)/C=C/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H24N2O2/c1-27-21-13-11-20(12-14-21)22-5-3-2-4-16-25(22)23(26)15-10-18-6-8-19(17-24)9-7-18/h6-15,22H,2-5,16H2,1H3/b15-10+/t22-/m1/s1
InChIKeyGPKKOEYOIVGWGN-RCJYHZQCSA-N
XLogP4.72
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one
CID 9291540
(E)-3-(4-chlorophenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 26663815
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 24711434
(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 46647186
(E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 24513474
(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 46637134
(E)-4-(dimethylamino)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]but-2-en-1-one
CID 166416164
(E)-3-(2-fluorophenyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 42919837
2-(4-methoxyphenyl)piperidine-1-carboxamide
CID 69349219
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 24691683
(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 134040270
(E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 51324567

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxoprop-1-enyl]benzonitrile (CID 9466578) is 4-[(E)-3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxoprop-1-enyl]benzonitrile is COc1ccc([C@H]2CCCCCN2C(=O)/C=C/c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[(E)-3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is GPKKOEYOIVGWGN-RCJYHZQCSA-N. The full InChI is InChI=1S/C23H24N2O2/c1-27-21-13-11-20(12-14-21)22-5-3-2-4-16-25(22)23(26)15-10-18-6-8-19(17-24)9-7-18/h6-15,22H,2-5,16H2,1H3/b15-10+/t22-/m1/s1.
What are the key properties of 4-[(E)-3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxoprop-1-enyl]benzonitrile?
4-[(E)-3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 360.46 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 9466578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).