2-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-[4-[5-(1H-imidazol-2-yloxycarbonyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylimidazol-4-yl]phenoxy]acetic acid

C46H52N6O7 — CID 70249380

About 2-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-[4-[5-(1H-imidazol-2-yloxycarbonyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylimidazol-4-yl]phenoxy]acetic acid

2-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-[4-[5-(1H-imidazol-2-yloxycarbonyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylimidazol-4-yl]phenoxy]acetic acid (PubChem CID 70249380) has the molecular formula C46H52N6O7 and a molecular weight of 800.96 g/mol. Its IUPAC name is 2-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-[4-[5-(1H-imidazol-2-yloxycarbonyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylimidazol-4-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-[4-[5-(1H-imidazol-2-yloxycarbonyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylimidazol-4-yl]phenoxy]acetic acid
• PubChem CID: 70249380
• Molecular Formula: C46H52N6O7
• Molecular Weight: 800.96 g/mol
• Exact Mass: 800.39
• IUPAC Name: 2-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-[4-[5-(1H-imidazol-2-yloxycarbonyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylimidazol-4-yl]phenoxy]acetic acid
• SMILES: CCCCCCCCCCCCNC(=O)C=Cc1ccc(-c2nc(-c3ccc(C4=NOC(C(=O)Oc5ncc[nH]5)C4)cc3)n(C)c2-c2ccc(OCC(=O)O)cc2)cc1
• InChI: InChI=1S/C46H52N6O7/c1-3-4-5-6-7-8-9-10-11-12-27-47-40(53)26-15-32-13-16-34(17-14-32)42-43(35-22-24-37(25-23-35)57-31-41(54)55)52(2)44(50-42)36-20-18-33(19-21-36)38-30-39(59-51-38)45(56)58-46-48-28-29-49-46/h13-26,28-29,39H,3-12,27,30-31H2,1-2H3,(H,47,53)(H,48,49)(H,54,55)
• InChIKey: ORHJNEPSKYRTAE-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 170.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.96
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 2-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-[4-[5-(1H-imidazol-2-yloxycarbonyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylimidazol-4-yl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-[4-[5-(1H-imidazol-2-yloxycarbonyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylimidazol-4-yl]phenoxy]acetic acid (CID 70249380) is 2-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-[4-[5-(1H-imidazol-2-yloxycarbonyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylimidazol-4-yl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-[4-[5-(1H-imidazol-2-yloxycarbonyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylimidazol-4-yl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-[4-[5-(1H-imidazol-2-yloxycarbonyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylimidazol-4-yl]phenoxy]acetic acid is CCCCCCCCCCCCNC(=O)C=Cc1ccc(-c2nc(-c3ccc(C4=NOC(C(=O)Oc5ncc[nH]5)C4)cc3)n(C)c2-c2ccc(OCC(=O)O)cc2)cc1.

What is the InChIKey of 2-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-[4-[5-(1H-imidazol-2-yloxycarbonyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylimidazol-4-yl]phenoxy]acetic acid?

The InChIKey is ORHJNEPSKYRTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N6O7/c1-3-4-5-6-7-8-9-10-11-12-27-47-40(53)26-15-32-13-16-34(17-14-32)42-43(35-22-24-37(25-23-35)57-31-41(54)55)52(2)44(50-42)36-20-18-33(19-21-36)38-30-39(59-51-38)45(56)58-46-48-28-29-49-46/h13-26,28-29,39H,3-12,27,30-31H2,1-2H3,(H,47,53)(H,48,49)(H,54,55).

What are the key properties of 2-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-[4-[5-(1H-imidazol-2-yloxycarbonyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylimidazol-4-yl]phenoxy]acetic acid?

2-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-[4-[5-(1H-imidazol-2-yloxycarbonyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylimidazol-4-yl]phenoxy]acetic acid has a molecular weight of 800.96 g/mol, XLogP of 8.76, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-[4-[5-(1H-imidazol-2-yloxycarbonyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylimidazol-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 70249380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).