2-[(E)-2-[2-[(2-formylpiperidin-1-yl)methyl]-5-prop-2-ynoxyphenyl]ethenyl]-6-phenylbenzonitrile

C31H28N2O2 — CID 170293069

IUPAC2-[(E)-2-[2-[(2-formylpiperidin-1-yl)methyl]-5-prop-2-ynoxyphenyl]ethenyl]-6-phenylbenzonitrile
SMILESC#CCOc1ccc(CN2CCCCC2C=O)c(/C=C/c2cccc(-c3ccccc3)c2C#N)c1
InChIInChI=1S/C31H28N2O2/c1-2-19-35-29-17-16-27(22-33-18-7-6-12-28(33)23-34)26(20-29)15-14-25-11-8-13-30(31(25)21-32)24-9-4-3-5-10-24/h1,3-5,8-11,13-17,20,23,28H,6-7,12,18-19,22H2/b15-14+
InChIKeyUVPKYTIXTLGLDJ-CCEZHUSRSA-N
MW460.58 g/mol
LogP5.96
Rot. Bonds8

About 2-[(E)-2-[2-[(2-formylpiperidin-1-yl)methyl]-5-prop-2-ynoxyphenyl]ethenyl]-6-phenylbenzonitrile

2-[(E)-2-[2-[(2-formylpiperidin-1-yl)methyl]-5-prop-2-ynoxyphenyl]ethenyl]-6-phenylbenzonitrile (PubChem CID 170293069) has the molecular formula C31H28N2O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-[(E)-2-[2-[(2-formylpiperidin-1-yl)methyl]-5-prop-2-ynoxyphenyl]ethenyl]-6-phenylbenzonitrile.

Molecular Properties

Compound Name2-[(E)-2-[2-[(2-formylpiperidin-1-yl)methyl]-5-prop-2-ynoxyphenyl]ethenyl]-6-phenylbenzonitrile
PubChem CID170293069
Molecular FormulaC31H28N2O2
Molecular Weight460.58 g/mol
Exact Mass460.22
IUPAC Name2-[(E)-2-[2-[(2-formylpiperidin-1-yl)methyl]-5-prop-2-ynoxyphenyl]ethenyl]-6-phenylbenzonitrile
SMILESC#CCOc1ccc(CN2CCCCC2C=O)c(/C=C/c2cccc(-c3ccccc3)c2C#N)c1
InChIInChI=1S/C31H28N2O2/c1-2-19-35-29-17-16-27(22-33-18-7-6-12-28(33)23-34)26(20-29)15-14-25-11-8-13-30(31(25)21-32)24-9-4-3-5-10-24/h1,3-5,8-11,13-17,20,23,28H,6-7,12,18-19,22H2/b15-14+
InChIKeyUVPKYTIXTLGLDJ-CCEZHUSRSA-N
XLogP5.96
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(E)-2-[2-[(2-formylpiperidin-1-yl)methyl]-5-prop-2-ynoxyphenyl]ethenyl]-6-phenylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[[2-(cyanomethoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 167005474
(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-hex-5-ynoxy-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 170291017
1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 175223553
2-[(E)-2-[2-[(2-ethenylpiperidin-1-yl)methyl]-3-hept-6-ynyl-6-methylphenyl]ethenyl]-6-phenylbenzonitrile
CID 170025532
(2S)-1-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 167005548
(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 167005268
(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methyl-2-propan-2-ylphenyl]methyl]piperidine-2-carboxylic acid
CID 177068526
(2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde
CID 167005470
2-[2-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile
CID 139558176
2-[(E)-2-[5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile
CID 167005433
2-[(E)-2-[4-[[(3S)-3-(1-hydroxyethenyl)morpholin-4-yl]methyl]-2,5-dimethylphenyl]ethenyl]-6-phenylbenzonitrile
CID 170291014
(2S)-4-carbamoyl-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid
CID 167005371

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[2-[(2-formylpiperidin-1-yl)methyl]-5-prop-2-ynoxyphenyl]ethenyl]-6-phenylbenzonitrile?
The IUPAC name of 2-[(E)-2-[2-[(2-formylpiperidin-1-yl)methyl]-5-prop-2-ynoxyphenyl]ethenyl]-6-phenylbenzonitrile (CID 170293069) is 2-[(E)-2-[2-[(2-formylpiperidin-1-yl)methyl]-5-prop-2-ynoxyphenyl]ethenyl]-6-phenylbenzonitrile.
What is the SMILES notation for 2-[(E)-2-[2-[(2-formylpiperidin-1-yl)methyl]-5-prop-2-ynoxyphenyl]ethenyl]-6-phenylbenzonitrile?
The canonical SMILES for 2-[(E)-2-[2-[(2-formylpiperidin-1-yl)methyl]-5-prop-2-ynoxyphenyl]ethenyl]-6-phenylbenzonitrile is C#CCOc1ccc(CN2CCCCC2C=O)c(/C=C/c2cccc(-c3ccccc3)c2C#N)c1.
What is the InChIKey of 2-[(E)-2-[2-[(2-formylpiperidin-1-yl)methyl]-5-prop-2-ynoxyphenyl]ethenyl]-6-phenylbenzonitrile?
The InChIKey is UVPKYTIXTLGLDJ-CCEZHUSRSA-N. The full InChI is InChI=1S/C31H28N2O2/c1-2-19-35-29-17-16-27(22-33-18-7-6-12-28(33)23-34)26(20-29)15-14-25-11-8-13-30(31(25)21-32)24-9-4-3-5-10-24/h1,3-5,8-11,13-17,20,23,28H,6-7,12,18-19,22H2/b15-14+.
What are the key properties of 2-[(E)-2-[2-[(2-formylpiperidin-1-yl)methyl]-5-prop-2-ynoxyphenyl]ethenyl]-6-phenylbenzonitrile?
2-[(E)-2-[2-[(2-formylpiperidin-1-yl)methyl]-5-prop-2-ynoxyphenyl]ethenyl]-6-phenylbenzonitrile has a molecular weight of 460.58 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[2-[(2-formylpiperidin-1-yl)methyl]-5-prop-2-ynoxyphenyl]ethenyl]-6-phenylbenzonitrile is sourced from PubChem (CID 170293069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).