3-[4-[4-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(2,3,4-trimethoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid

C42H51N3O6 — CID 70250616

About 3-[4-[4-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(2,3,4-trimethoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid

3-[4-[4-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(2,3,4-trimethoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid (PubChem CID 70250616) has the molecular formula C42H51N3O6 and a molecular weight of 693.89 g/mol. Its IUPAC name is 3-[4-[4-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(2,3,4-trimethoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(2,3,4-trimethoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid
• PubChem CID: 70250616
• Molecular Formula: C42H51N3O6
• Molecular Weight: 693.89 g/mol
• Exact Mass: 693.38
• IUPAC Name: 3-[4-[4-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(2,3,4-trimethoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid
• SMILES: CCCCCCCCCCCCNC(=O)/C=C/c1ccc(-c2nc(-c3ccc(OC)c(OC)c3OC)[nH]c2-c2ccc(C=CC(=O)O)cc2)cc1
• InChI: InChI=1S/C42H51N3O6/c1-5-6-7-8-9-10-11-12-13-14-29-43-36(46)27-19-30-15-21-32(22-16-30)38-39(33-23-17-31(18-24-33)20-28-37(47)48)45-42(44-38)34-25-26-35(49-2)41(51-4)40(34)50-3/h15-28H,5-14,29H2,1-4H3,(H,43,46)(H,44,45)(H,47,48)/b27-19+,28-20?
• InChIKey: VFDNEPPKFFSEJT-UMGWWJHGSA-N
• XLogP: 9.58
• TPSA: 122.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.89
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(2,3,4-trimethoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[4-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(2,3,4-trimethoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid (CID 70250616) is 3-[4-[4-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(2,3,4-trimethoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-[4-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(2,3,4-trimethoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[4-[4-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(2,3,4-trimethoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid is CCCCCCCCCCCCNC(=O)/C=C/c1ccc(-c2nc(-c3ccc(OC)c(OC)c3OC)[nH]c2-c2ccc(C=CC(=O)O)cc2)cc1.

What is the InChIKey of 3-[4-[4-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(2,3,4-trimethoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid?

The InChIKey is VFDNEPPKFFSEJT-UMGWWJHGSA-N. The full InChI is InChI=1S/C42H51N3O6/c1-5-6-7-8-9-10-11-12-13-14-29-43-36(46)27-19-30-15-21-32(22-16-30)38-39(33-23-17-31(18-24-33)20-28-37(47)48)45-42(44-38)34-25-26-35(49-2)41(51-4)40(34)50-3/h15-28H,5-14,29H2,1-4H3,(H,43,46)(H,44,45)(H,47,48)/b27-19+,28-20?.

What are the key properties of 3-[4-[4-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(2,3,4-trimethoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid?

3-[4-[4-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(2,3,4-trimethoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 693.89 g/mol, XLogP of 9.58, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(2,3,4-trimethoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 70250616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).