tert-butyl 3-[4-[2-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate

C37H48N2O6 — CID 70250508

About tert-butyl 3-[4-[2-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate

tert-butyl 3-[4-[2-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 70250508) has the molecular formula C37H48N2O6 and a molecular weight of 616.80 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[2-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate
• PubChem CID: 70250508
• Molecular Formula: C37H48N2O6
• Molecular Weight: 616.80 g/mol
• Exact Mass: 616.35
• IUPAC Name: tert-butyl 3-[4-[2-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate
• SMILES: CCCCCCCCCCCCNC(=O)/C=C/c1ccc(C(=O)C(=O)c2ccc(C3=NOC(C(=O)OC(C)(C)C)C3)cc2)cc1
• InChI: InChI=1S/C37H48N2O6/c1-5-6-7-8-9-10-11-12-13-14-25-38-33(40)24-17-27-15-18-29(19-16-27)34(41)35(42)30-22-20-28(21-23-30)31-26-32(45-39-31)36(43)44-37(2,3)4/h15-24,32H,5-14,25-26H2,1-4H3,(H,38,40)/b24-17+
• InChIKey: LPQVPNYBUNMYNG-JJIBRWJFSA-N
• XLogP: 7.64
• TPSA: 111.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.80
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate?

The IUPAC name of tert-butyl 3-[4-[2-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 70250508) is tert-butyl 3-[4-[2-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[2-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[2-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate is CCCCCCCCCCCCNC(=O)/C=C/c1ccc(C(=O)C(=O)c2ccc(C3=NOC(C(=O)OC(C)(C)C)C3)cc2)cc1.

What is the InChIKey of tert-butyl 3-[4-[2-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate?

The InChIKey is LPQVPNYBUNMYNG-JJIBRWJFSA-N. The full InChI is InChI=1S/C37H48N2O6/c1-5-6-7-8-9-10-11-12-13-14-25-38-33(40)24-17-27-15-18-29(19-16-27)34(41)35(42)30-22-20-28(21-23-30)31-26-32(45-39-31)36(43)44-37(2,3)4/h15-24,32H,5-14,25-26H2,1-4H3,(H,38,40)/b24-17+.

What are the key properties of tert-butyl 3-[4-[2-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate?

tert-butyl 3-[4-[2-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 616.80 g/mol, XLogP of 7.64, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[2-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 70250508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).