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

C29H27ClN2O2 — CID 167005278

IUPAC(2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(/C=C/c2cccc(-c3ccccc3)c2C#N)c(Cl)cc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C29H27ClN2O2/c1-20-16-23(27(30)17-24(20)19-32-15-6-5-12-28(32)29(33)34)14-13-22-10-7-11-25(26(22)18-31)21-8-3-2-4-9-21/h2-4,7-11,13-14,16-17,28H,5-6,12,15,19H2,1H3,(H,33,34)/b14-13+/t28-/m0/s1
InChIKeyBSMBGWKGXJRWON-JCOSREKMSA-N
MW471.00 g/mol
LogP6.80
Rot. Bonds6

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

(2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 167005278) has the molecular formula C29H27ClN2O2 and a molecular weight of 471.00 g/mol. Its IUPAC name is (2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid
PubChem CID167005278
Molecular FormulaC29H27ClN2O2
Molecular Weight471.00 g/mol
Exact Mass470.18
IUPAC Name(2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(/C=C/c2cccc(-c3ccccc3)c2C#N)c(Cl)cc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C29H27ClN2O2/c1-20-16-23(27(30)17-24(20)19-32-15-6-5-12-28(32)29(33)34)14-13-22-10-7-11-25(26(22)18-31)21-8-3-2-4-9-21/h2-4,7-11,13-14,16-17,28H,5-6,12,15,19H2,1H3,(H,33,34)/b14-13+/t28-/m0/s1
InChIKeyBSMBGWKGXJRWON-JCOSREKMSA-N
XLogP6.80
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.00
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid (CID 167005278) is (2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid is Cc1cc(/C=C/c2cccc(-c3ccccc3)c2C#N)c(Cl)cc1CN1CCCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is BSMBGWKGXJRWON-JCOSREKMSA-N. The full InChI is InChI=1S/C29H27ClN2O2/c1-20-16-23(27(30)17-24(20)19-32-15-6-5-12-28(32)29(33)34)14-13-22-10-7-11-25(26(22)18-31)21-8-3-2-4-9-21/h2-4,7-11,13-14,16-17,28H,5-6,12,15,19H2,1H3,(H,33,34)/b14-13+/t28-/m0/s1.
What are the key properties of (2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 471.00 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 167005278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).