4-[(E)-3-[2-[1-(2,2,2-triphenylethyl)imidazol-4-yl]phenyl]prop-2-enoyl]piperidine-1-carboxylic acid

C38H35N3O3 — CID 146216512

About 4-[(E)-3-[2-[1-(2,2,2-triphenylethyl)imidazol-4-yl]phenyl]prop-2-enoyl]piperidine-1-carboxylic acid

4-[(E)-3-[2-[1-(2,2,2-triphenylethyl)imidazol-4-yl]phenyl]prop-2-enoyl]piperidine-1-carboxylic acid (PubChem CID 146216512) has the molecular formula C38H35N3O3 and a molecular weight of 581.72 g/mol. Its IUPAC name is 4-[(E)-3-[2-[1-(2,2,2-triphenylethyl)imidazol-4-yl]phenyl]prop-2-enoyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(E)-3-[2-[1-(2,2,2-triphenylethyl)imidazol-4-yl]phenyl]prop-2-enoyl]piperidine-1-carboxylic acid
• PubChem CID: 146216512
• Molecular Formula: C38H35N3O3
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.27
• IUPAC Name: 4-[(E)-3-[2-[1-(2,2,2-triphenylethyl)imidazol-4-yl]phenyl]prop-2-enoyl]piperidine-1-carboxylic acid
• SMILES: O=C(/C=C/c1ccccc1-c1cn(CC(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCN(C(=O)O)CC1
• InChI: InChI=1S/C38H35N3O3/c42-36(30-22-24-41(25-23-30)37(43)44)21-20-29-12-10-11-19-34(29)35-26-40(28-39-35)27-38(31-13-4-1-5-14-31,32-15-6-2-7-16-32)33-17-8-3-9-18-33/h1-21,26,28,30H,22-25,27H2,(H,43,44)/b21-20+
• InChIKey: IMAIZTVVPNDOFJ-QZQOTICOSA-N
• XLogP: 7.56
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[2-[1-(2,2,2-triphenylethyl)imidazol-4-yl]phenyl]prop-2-enoyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[(E)-3-[2-[1-(2,2,2-triphenylethyl)imidazol-4-yl]phenyl]prop-2-enoyl]piperidine-1-carboxylic acid (CID 146216512) is 4-[(E)-3-[2-[1-(2,2,2-triphenylethyl)imidazol-4-yl]phenyl]prop-2-enoyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[(E)-3-[2-[1-(2,2,2-triphenylethyl)imidazol-4-yl]phenyl]prop-2-enoyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[(E)-3-[2-[1-(2,2,2-triphenylethyl)imidazol-4-yl]phenyl]prop-2-enoyl]piperidine-1-carboxylic acid is O=C(/C=C/c1ccccc1-c1cn(CC(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCN(C(=O)O)CC1.

What is the InChIKey of 4-[(E)-3-[2-[1-(2,2,2-triphenylethyl)imidazol-4-yl]phenyl]prop-2-enoyl]piperidine-1-carboxylic acid?

The InChIKey is IMAIZTVVPNDOFJ-QZQOTICOSA-N. The full InChI is InChI=1S/C38H35N3O3/c42-36(30-22-24-41(25-23-30)37(43)44)21-20-29-12-10-11-19-34(29)35-26-40(28-39-35)27-38(31-13-4-1-5-14-31,32-15-6-2-7-16-32)33-17-8-3-9-18-33/h1-21,26,28,30H,22-25,27H2,(H,43,44)/b21-20+.

What are the key properties of 4-[(E)-3-[2-[1-(2,2,2-triphenylethyl)imidazol-4-yl]phenyl]prop-2-enoyl]piperidine-1-carboxylic acid?

4-[(E)-3-[2-[1-(2,2,2-triphenylethyl)imidazol-4-yl]phenyl]prop-2-enoyl]piperidine-1-carboxylic acid has a molecular weight of 581.72 g/mol, XLogP of 7.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[2-[1-(2,2,2-triphenylethyl)imidazol-4-yl]phenyl]prop-2-enoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 146216512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).