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

C43H50N4O7 — CID 70249383

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

3-[4-[5-[4-(carboxymethoxy)phenyl]-4-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1-methylimidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 70249383) has the molecular formula C43H50N4O7 and a molecular weight of 734.89 g/mol. Its IUPAC name is 3-[4-[5-[4-(carboxymethoxy)phenyl]-4-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1-methylimidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[5-[4-(carboxymethoxy)phenyl]-4-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1-methylimidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• PubChem CID: 70249383
• Molecular Formula: C43H50N4O7
• Molecular Weight: 734.89 g/mol
• Exact Mass: 734.37
• IUPAC Name: 3-[4-[5-[4-(carboxymethoxy)phenyl]-4-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1-methylimidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• SMILES: CCCCCCCCCCCCNC(=O)C=Cc1ccc(-c2nc(-c3ccc(C4=NOC(C(=O)O)C4)cc3)n(C)c2-c2ccc(OCC(=O)O)cc2)cc1
• InChI: InChI=1S/C43H50N4O7/c1-3-4-5-6-7-8-9-10-11-12-27-44-38(48)26-15-30-13-16-32(17-14-30)40-41(33-22-24-35(25-23-33)53-29-39(49)50)47(2)42(45-40)34-20-18-31(19-21-34)36-28-37(43(51)52)54-46-36/h13-26,37H,3-12,27-29H2,1-2H3,(H,44,48)(H,49,50)(H,51,52)
• InChIKey: FNIWYOXAUDUBAI-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 152.34 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	734.89
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-(carboxymethoxy)phenyl]-4-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1-methylimidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid?

The IUPAC name of 3-[4-[5-[4-(carboxymethoxy)phenyl]-4-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1-methylimidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 70249383) is 3-[4-[5-[4-(carboxymethoxy)phenyl]-4-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1-methylimidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid.

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

The canonical SMILES for 3-[4-[5-[4-(carboxymethoxy)phenyl]-4-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1-methylimidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid is CCCCCCCCCCCCNC(=O)C=Cc1ccc(-c2nc(-c3ccc(C4=NOC(C(=O)O)C4)cc3)n(C)c2-c2ccc(OCC(=O)O)cc2)cc1.

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

The InChIKey is FNIWYOXAUDUBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N4O7/c1-3-4-5-6-7-8-9-10-11-12-27-44-38(48)26-15-30-13-16-32(17-14-30)40-41(33-22-24-35(25-23-33)53-29-39(49)50)47(2)42(45-40)34-20-18-31(19-21-34)36-28-37(43(51)52)54-46-36/h13-26,37H,3-12,27-29H2,1-2H3,(H,44,48)(H,49,50)(H,51,52).

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

3-[4-[5-[4-(carboxymethoxy)phenyl]-4-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1-methylimidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid has a molecular weight of 734.89 g/mol, XLogP of 8.51, 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-(carboxymethoxy)phenyl]-4-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1-methylimidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 70249383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).