1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid

C29H27ClN2O3 — CID 175223553

IUPAC1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(C=Cc2cccc(-c3ccccc3)c2C#N)c(Cl)cc1CN1CCCCC1C(=O)O
InChIInChI=1S/C29H27ClN2O3/c1-35-28-17-22(26(30)16-23(28)19-32-15-6-5-12-27(32)29(33)34)14-13-21-10-7-11-24(25(21)18-31)20-8-3-2-4-9-20/h2-4,7-11,13-14,16-17,27H,5-6,12,15,19H2,1H3,(H,33,34)
InChIKeyDLUHCNOPTRIJJK-UHFFFAOYSA-N
MW487.00 g/mol
LogP6.50
Rot. Bonds7

About 1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid

1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 175223553) has the molecular formula C29H27ClN2O3 and a molecular weight of 487.00 g/mol. Its IUPAC name is 1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid
PubChem CID175223553
Molecular FormulaC29H27ClN2O3
Molecular Weight487.00 g/mol
Exact Mass486.17
IUPAC Name1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(C=Cc2cccc(-c3ccccc3)c2C#N)c(Cl)cc1CN1CCCCC1C(=O)O
InChIInChI=1S/C29H27ClN2O3/c1-35-28-17-22(26(30)16-23(28)19-32-15-6-5-12-27(32)29(33)34)14-13-21-10-7-11-24(25(21)18-31)20-8-3-2-4-9-20/h2-4,7-11,13-14,16-17,27H,5-6,12,15,19H2,1H3,(H,33,34)
InChIKeyDLUHCNOPTRIJJK-UHFFFAOYSA-N
XLogP6.50
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.00
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid with MolForge

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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-[[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]-5-methyl-2-propan-2-ylphenyl]methyl]piperidine-2-carboxylic acid
CID 177068526
(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-hex-5-ynoxy-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 170291017
(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 167005268
(2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid
CID 167005248
(2S)-1-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 167005386
(2S)-4-carbamoyl-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid
CID 167005371
1-[(2S)-1-[[2,5-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone
CID 170291055
(3S)-4-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]morpholine-3-carboxylic acid
CID 167005550
2-[2-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile
CID 139558176
(2S)-1-[(5-chloro-2-methoxy-4-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid
CID 170294062

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid (CID 175223553) is 1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid is COc1cc(C=Cc2cccc(-c3ccccc3)c2C#N)c(Cl)cc1CN1CCCCC1C(=O)O.
What is the InChIKey of 1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is DLUHCNOPTRIJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O3/c1-35-28-17-22(26(30)16-23(28)19-32-15-6-5-12-27(32)29(33)34)14-13-21-10-7-11-24(25(21)18-31)20-8-3-2-4-9-20/h2-4,7-11,13-14,16-17,27H,5-6,12,15,19H2,1H3,(H,33,34).
What are the key properties of 1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid?
1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 487.00 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 175223553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).