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

C29H30ClNO2 — CID 167005556

IUPAC(2S)-1-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(/C=C/c2cccc(-c3ccccc3)c2C)c(Cl)cc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C29H30ClNO2/c1-20-17-24(27(30)18-25(20)19-31-16-7-6-13-28(31)29(32)33)15-14-22-11-8-12-26(21(22)2)23-9-4-3-5-10-23/h3-5,8-12,14-15,17-18,28H,6-7,13,16,19H2,1-2H3,(H,32,33)/b15-14+/t28-/m0/s1
InChIKeyOSPXDBIJYIMOHV-ZJYVBTJHSA-N
MW460.02 g/mol
LogP7.23
Rot. Bonds6

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

(2S)-1-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 167005556) has the molecular formula C29H30ClNO2 and a molecular weight of 460.02 g/mol. Its IUPAC name is (2S)-1-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID167005556
Molecular FormulaC29H30ClNO2
Molecular Weight460.02 g/mol
Exact Mass459.20
IUPAC Name(2S)-1-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(/C=C/c2cccc(-c3ccccc3)c2C)c(Cl)cc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C29H30ClNO2/c1-20-17-24(27(30)18-25(20)19-31-16-7-6-13-28(31)29(32)33)15-14-22-11-8-12-26(21(22)2)23-9-4-3-5-10-23/h3-5,8-12,14-15,17-18,28H,6-7,13,16,19H2,1-2H3,(H,32,33)/b15-14+/t28-/m0/s1
InChIKeyOSPXDBIJYIMOHV-ZJYVBTJHSA-N
XLogP7.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.02
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid (CID 167005556) is (2S)-1-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid is Cc1cc(/C=C/c2cccc(-c3ccccc3)c2C)c(Cl)cc1CN1CCCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is OSPXDBIJYIMOHV-ZJYVBTJHSA-N. The full InChI is InChI=1S/C29H30ClNO2/c1-20-17-24(27(30)18-25(20)19-31-16-7-6-13-28(31)29(32)33)15-14-22-11-8-12-26(21(22)2)23-9-4-3-5-10-23/h3-5,8-12,14-15,17-18,28H,6-7,13,16,19H2,1-2H3,(H,32,33)/b15-14+/t28-/m0/s1.
What are the key properties of (2S)-1-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 460.02 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 167005556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).