(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enoic acid

C27H31ClN2O5 — CID 15144936

About (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enoic acid

(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enoic acid (PubChem CID 15144936) has the molecular formula C27H31ClN2O5 and a molecular weight of 499.01 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enoic acid
• PubChem CID: 15144936
• Molecular Formula: C27H31ClN2O5
• Molecular Weight: 499.01 g/mol
• Exact Mass: 498.19
• IUPAC Name: (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enoic acid
• SMILES: CCCCc1ncc(/C=C(\Cc2cc(OC)c(OC)c(OC)c2)C(=O)O)n1Cc1ccccc1Cl
• InChI: InChI=1S/C27H31ClN2O5/c1-5-6-11-25-29-16-21(30(25)17-19-9-7-8-10-22(19)28)15-20(27(31)32)12-18-13-23(33-2)26(35-4)24(14-18)34-3/h7-10,13-16H,5-6,11-12,17H2,1-4H3,(H,31,32)/b20-15+
• InChIKey: PCWXTOPRDMTJPG-HMMYKYKNSA-N
• XLogP: 5.66
• TPSA: 82.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.01
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enoic acid (CID 15144936) is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enoic acid is CCCCc1ncc(/C=C(\Cc2cc(OC)c(OC)c(OC)c2)C(=O)O)n1Cc1ccccc1Cl.

What is the InChIKey of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enoic acid?

The InChIKey is PCWXTOPRDMTJPG-HMMYKYKNSA-N. The full InChI is InChI=1S/C27H31ClN2O5/c1-5-6-11-25-29-16-21(30(25)17-19-9-7-8-10-22(19)28)15-20(27(31)32)12-18-13-23(33-2)26(35-4)24(14-18)34-3/h7-10,13-16H,5-6,11-12,17H2,1-4H3,(H,31,32)/b20-15+.

What are the key properties of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enoic acid?

(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enoic acid has a molecular weight of 499.01 g/mol, XLogP of 5.66, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enoic acid is sourced from PubChem (CID 15144936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).