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

C42H48N4O7 — CID 70249240

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

3-[4-[4-[4-(carboxymethoxy)phenyl]-5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 70249240) has the molecular formula C42H48N4O7 and a molecular weight of 720.87 g/mol. Its IUPAC name is 3-[4-[4-[4-(carboxymethoxy)phenyl]-5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[4-[4-(carboxymethoxy)phenyl]-5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• PubChem CID: 70249240
• Molecular Formula: C42H48N4O7
• Molecular Weight: 720.87 g/mol
• Exact Mass: 720.35
• IUPAC Name: 3-[4-[4-[4-(carboxymethoxy)phenyl]-5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• SMILES: CCCCCCCCCCCCNC(=O)C=Cc1ccc(-c2[nH]c(-c3ccc(C4=NOC(C(=O)O)C4)cc3)nc2-c2ccc(OCC(=O)O)cc2)cc1
• InChI: InChI=1S/C42H48N4O7/c1-2-3-4-5-6-7-8-9-10-11-26-43-37(47)25-14-29-12-15-31(16-13-29)39-40(32-21-23-34(24-22-32)52-28-38(48)49)45-41(44-39)33-19-17-30(18-20-33)35-27-36(42(50)51)53-46-35/h12-25,36H,2-11,26-28H2,1H3,(H,43,47)(H,44,45)(H,48,49)(H,50,51)
• InChIKey: VTRPLUDAKXAJSG-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 163.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.87
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 3-[4-[4-[4-(carboxymethoxy)phenyl]-5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 70249240) is 3-[4-[4-[4-(carboxymethoxy)phenyl]-5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid.

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

The canonical SMILES for 3-[4-[4-[4-(carboxymethoxy)phenyl]-5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid is CCCCCCCCCCCCNC(=O)C=Cc1ccc(-c2[nH]c(-c3ccc(C4=NOC(C(=O)O)C4)cc3)nc2-c2ccc(OCC(=O)O)cc2)cc1.

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

The InChIKey is VTRPLUDAKXAJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N4O7/c1-2-3-4-5-6-7-8-9-10-11-26-43-37(47)25-14-29-12-15-31(16-13-29)39-40(32-21-23-34(24-22-32)52-28-38(48)49)45-41(44-39)33-19-17-30(18-20-33)35-27-36(42(50)51)53-46-35/h12-25,36H,2-11,26-28H2,1H3,(H,43,47)(H,44,45)(H,48,49)(H,50,51).

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

3-[4-[4-[4-(carboxymethoxy)phenyl]-5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid has a molecular weight of 720.87 g/mol, XLogP of 8.50, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-(carboxymethoxy)phenyl]-5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 70249240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).