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

C29H31NO3 — CID 138606905

IUPAC3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(CN2CCCC(O)C2C(=O)O)ccc1/C=C/c1cccc(-c2ccccc2)c1C
InChIInChI=1S/C29H31NO3/c1-20-18-22(19-30-17-7-12-27(31)28(30)29(32)33)13-14-23(20)15-16-24-10-6-11-26(21(24)2)25-8-4-3-5-9-25/h3-6,8-11,13-16,18,27-28,31H,7,12,17,19H2,1-2H3,(H,32,33)/b16-15+
InChIKeySIWVWZNMUXYIKK-FOCLMDBBSA-N
MW441.57 g/mol
LogP5.55
Rot. Bonds6

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

3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 138606905) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is 3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID138606905
Molecular FormulaC29H31NO3
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Name3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(CN2CCCC(O)C2C(=O)O)ccc1/C=C/c1cccc(-c2ccccc2)c1C
InChIInChI=1S/C29H31NO3/c1-20-18-22(19-30-17-7-12-27(31)28(30)29(32)33)13-14-23(20)15-16-24-10-6-11-26(21(24)2)25-8-4-3-5-9-25/h3-6,8-11,13-16,18,27-28,31H,7,12,17,19H2,1-2H3,(H,32,33)/b16-15+
InChIKeySIWVWZNMUXYIKK-FOCLMDBBSA-N
XLogP5.55
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.55
H-Bond Donors ≤ 52
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 3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of 3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid (CID 138606905) is 3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid is Cc1cc(CN2CCCC(O)C2C(=O)O)ccc1/C=C/c1cccc(-c2ccccc2)c1C.
What is the InChIKey of 3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is SIWVWZNMUXYIKK-FOCLMDBBSA-N. The full InChI is InChI=1S/C29H31NO3/c1-20-18-22(19-30-17-7-12-27(31)28(30)29(32)33)13-14-23(20)15-16-24-10-6-11-26(21(24)2)25-8-4-3-5-9-25/h3-6,8-11,13-16,18,27-28,31H,7,12,17,19H2,1-2H3,(H,32,33)/b16-15+.
What are the key properties of 3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid?
3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 441.57 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 138606905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).