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

C46H54N6O7 — CID 70249378

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

3-[4-[5-[4-(carboxymethoxy)phenyl]-4-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1-methylimidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid;1H-imidazole (PubChem CID 70249378) has the molecular formula C46H54N6O7 and a molecular weight of 802.97 g/mol. Its IUPAC name is 3-[4-[5-[4-(carboxymethoxy)phenyl]-4-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1-methylimidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid;1H-imidazole.

Molecular Properties

• Compound Name: 3-[4-[5-[4-(carboxymethoxy)phenyl]-4-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1-methylimidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid;1H-imidazole
• PubChem CID: 70249378
• Molecular Formula: C46H54N6O7
• Molecular Weight: 802.97 g/mol
• Exact Mass: 802.41
• IUPAC Name: 3-[4-[5-[4-(carboxymethoxy)phenyl]-4-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1-methylimidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid;1H-imidazole
• SMILES: CCCCCCCCCCCCNC(=O)/C=C/c1ccc(-c2nc(-c3ccc(C4=NOC(C(=O)O)C4)cc3)n(C)c2-c2ccc(OCC(=O)O)cc2)cc1.c1c[nH]cn1
• InChI: InChI=1S/C43H50N4O7.C3H4N2/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;1-2-5-3-4-1/h13-26,37H,3-12,27-29H2,1-2H3,(H,44,48)(H,49,50)(H,51,52);1-3H,(H,4,5)/b26-15+
• InChIKey: PQGQFQALMUIIGN-UUXIZDQESA-N
• XLogP: 8.92
• TPSA: 181.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.97
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1-methylimidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid;1H-imidazole?

The IUPAC name of 3-[4-[5-[4-(carboxymethoxy)phenyl]-4-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1-methylimidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid;1H-imidazole (CID 70249378) is 3-[4-[5-[4-(carboxymethoxy)phenyl]-4-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1-methylimidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid;1H-imidazole.

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

The canonical SMILES for 3-[4-[5-[4-(carboxymethoxy)phenyl]-4-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1-methylimidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid;1H-imidazole is CCCCCCCCCCCCNC(=O)/C=C/c1ccc(-c2nc(-c3ccc(C4=NOC(C(=O)O)C4)cc3)n(C)c2-c2ccc(OCC(=O)O)cc2)cc1.c1c[nH]cn1.

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

The InChIKey is PQGQFQALMUIIGN-UUXIZDQESA-N. The full InChI is InChI=1S/C43H50N4O7.C3H4N2/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;1-2-5-3-4-1/h13-26,37H,3-12,27-29H2,1-2H3,(H,44,48)(H,49,50)(H,51,52);1-3H,(H,4,5)/b26-15+;.

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

3-[4-[5-[4-(carboxymethoxy)phenyl]-4-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1-methylimidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid;1H-imidazole has a molecular weight of 802.97 g/mol, XLogP of 8.92, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[4-(carboxymethoxy)phenyl]-4-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1-methylimidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid;1H-imidazole is sourced from PubChem (CID 70249378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).