3-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(2,3,4-trimethoxyphenyl)-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid

C43H52N4O7 — CID 70249309

About 3-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(2,3,4-trimethoxyphenyl)-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid

3-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(2,3,4-trimethoxyphenyl)-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 70249309) has the molecular formula C43H52N4O7 and a molecular weight of 736.91 g/mol. Its IUPAC name is 3-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(2,3,4-trimethoxyphenyl)-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(2,3,4-trimethoxyphenyl)-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• PubChem CID: 70249309
• Molecular Formula: C43H52N4O7
• Molecular Weight: 736.91 g/mol
• Exact Mass: 736.38
• IUPAC Name: 3-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(2,3,4-trimethoxyphenyl)-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• SMILES: CCCCCCCCCCCCNC(=O)C=Cc1ccc(-c2[nH]c(-c3ccc(OC)c(OC)c3OC)nc2-c2ccc(C3=NOC(C(=O)O)C3)cc2)cc1
• InChI: InChI=1S/C43H52N4O7/c1-5-6-7-8-9-10-11-12-13-14-27-44-37(48)26-17-29-15-18-31(19-16-29)38-39(32-22-20-30(21-23-32)34-28-36(43(49)50)54-47-34)46-42(45-38)33-24-25-35(51-2)41(53-4)40(33)52-3/h15-26,36H,5-14,27-28H2,1-4H3,(H,44,48)(H,45,46)(H,49,50)
• InChIKey: CVZRPZHHRGZBAQ-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 144.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.91
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(2,3,4-trimethoxyphenyl)-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid?

The IUPAC name of 3-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(2,3,4-trimethoxyphenyl)-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 70249309) is 3-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(2,3,4-trimethoxyphenyl)-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid.

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

The canonical SMILES for 3-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(2,3,4-trimethoxyphenyl)-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid is CCCCCCCCCCCCNC(=O)C=Cc1ccc(-c2[nH]c(-c3ccc(OC)c(OC)c3OC)nc2-c2ccc(C3=NOC(C(=O)O)C3)cc2)cc1.

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

The InChIKey is CVZRPZHHRGZBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N4O7/c1-5-6-7-8-9-10-11-12-13-14-27-44-37(48)26-17-29-15-18-31(19-16-29)38-39(32-22-20-30(21-23-32)34-28-36(43(49)50)54-47-34)46-42(45-38)33-24-25-35(51-2)41(53-4)40(33)52-3/h15-26,36H,5-14,27-28H2,1-4H3,(H,44,48)(H,45,46)(H,49,50).

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

3-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(2,3,4-trimethoxyphenyl)-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid has a molecular weight of 736.91 g/mol, XLogP of 9.06, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(2,3,4-trimethoxyphenyl)-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 70249309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).