ethyl 4-(4-bromophenyl)-6-[4-[5-(4-bromophenyl)-2-ethoxycarbonyl-3-oxocyclohexyl]phenyl]-2-oxocyclohex-3-ene-1-carboxylate

C36H34Br2O6 — CID 53361109

About ethyl 4-(4-bromophenyl)-6-[4-[5-(4-bromophenyl)-2-ethoxycarbonyl-3-oxocyclohexyl]phenyl]-2-oxocyclohex-3-ene-1-carboxylate

ethyl 4-(4-bromophenyl)-6-[4-[5-(4-bromophenyl)-2-ethoxycarbonyl-3-oxocyclohexyl]phenyl]-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 53361109) has the molecular formula C36H34Br2O6 and a molecular weight of 722.47 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-6-[4-[5-(4-bromophenyl)-2-ethoxycarbonyl-3-oxocyclohexyl]phenyl]-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(4-bromophenyl)-6-[4-[5-(4-bromophenyl)-2-ethoxycarbonyl-3-oxocyclohexyl]phenyl]-2-oxocyclohex-3-ene-1-carboxylate
• PubChem CID: 53361109
• Molecular Formula: C36H34Br2O6
• Molecular Weight: 722.47 g/mol
• Exact Mass: 720.07
• IUPAC Name: ethyl 4-(4-bromophenyl)-6-[4-[5-(4-bromophenyl)-2-ethoxycarbonyl-3-oxocyclohexyl]phenyl]-2-oxocyclohex-3-ene-1-carboxylate
• SMILES: CCOC(=O)C1C(=O)C=C(c2ccc(Br)cc2)CC1c1ccc(C2CC(c3ccc(Br)cc3)CC(=O)C2C(=O)OCC)cc1
• InChI: InChI=1S/C36H34Br2O6/c1-3-43-35(41)33-29(17-25(19-31(33)39)21-9-13-27(37)14-10-21)23-5-7-24(8-6-23)30-18-26(22-11-15-28(38)16-12-22)20-32(40)34(30)36(42)44-4-2/h5-16,19,26,29-30,33-34H,3-4,17-18,20H2,1-2H3
• InChIKey: JMNZLBFPGMNXCV-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.47
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-6-[4-[5-(4-bromophenyl)-2-ethoxycarbonyl-3-oxocyclohexyl]phenyl]-2-oxocyclohex-3-ene-1-carboxylate?

The IUPAC name of ethyl 4-(4-bromophenyl)-6-[4-[5-(4-bromophenyl)-2-ethoxycarbonyl-3-oxocyclohexyl]phenyl]-2-oxocyclohex-3-ene-1-carboxylate (CID 53361109) is ethyl 4-(4-bromophenyl)-6-[4-[5-(4-bromophenyl)-2-ethoxycarbonyl-3-oxocyclohexyl]phenyl]-2-oxocyclohex-3-ene-1-carboxylate.

What is the SMILES notation for ethyl 4-(4-bromophenyl)-6-[4-[5-(4-bromophenyl)-2-ethoxycarbonyl-3-oxocyclohexyl]phenyl]-2-oxocyclohex-3-ene-1-carboxylate?

The canonical SMILES for ethyl 4-(4-bromophenyl)-6-[4-[5-(4-bromophenyl)-2-ethoxycarbonyl-3-oxocyclohexyl]phenyl]-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2ccc(Br)cc2)CC1c1ccc(C2CC(c3ccc(Br)cc3)CC(=O)C2C(=O)OCC)cc1.

What is the InChIKey of ethyl 4-(4-bromophenyl)-6-[4-[5-(4-bromophenyl)-2-ethoxycarbonyl-3-oxocyclohexyl]phenyl]-2-oxocyclohex-3-ene-1-carboxylate?

The InChIKey is JMNZLBFPGMNXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34Br2O6/c1-3-43-35(41)33-29(17-25(19-31(33)39)21-9-13-27(37)14-10-21)23-5-7-24(8-6-23)30-18-26(22-11-15-28(38)16-12-22)20-32(40)34(30)36(42)44-4-2/h5-16,19,26,29-30,33-34H,3-4,17-18,20H2,1-2H3.

What are the key properties of ethyl 4-(4-bromophenyl)-6-[4-[5-(4-bromophenyl)-2-ethoxycarbonyl-3-oxocyclohexyl]phenyl]-2-oxocyclohex-3-ene-1-carboxylate?

ethyl 4-(4-bromophenyl)-6-[4-[5-(4-bromophenyl)-2-ethoxycarbonyl-3-oxocyclohexyl]phenyl]-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 722.47 g/mol, XLogP of 7.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(4-bromophenyl)-6-[4-[5-(4-bromophenyl)-2-ethoxycarbonyl-3-oxocyclohexyl]phenyl]-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 53361109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).