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

C38H40O8 — CID 53361110

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

ethyl 6-[4-[2-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxocyclohexyl]phenyl]-4-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 53361110) has the molecular formula C38H40O8 and a molecular weight of 624.73 g/mol. Its IUPAC name is ethyl 6-[4-[2-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxocyclohexyl]phenyl]-4-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[4-[2-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxocyclohexyl]phenyl]-4-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
• PubChem CID: 53361110
• Molecular Formula: C38H40O8
• Molecular Weight: 624.73 g/mol
• Exact Mass: 624.27
• IUPAC Name: ethyl 6-[4-[2-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxocyclohexyl]phenyl]-4-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
• SMILES: CCOC(=O)C1C(=O)C=C(c2ccc(OC)cc2)CC1c1ccc(C2CC(c3ccc(OC)cc3)CC(=O)C2C(=O)OCC)cc1
• InChI: InChI=1S/C38H40O8/c1-5-45-37(41)35-31(19-27(21-33(35)39)23-11-15-29(43-3)16-12-23)25-7-9-26(10-8-25)32-20-28(24-13-17-30(44-4)18-14-24)22-34(40)36(32)38(42)46-6-2/h7-18,21,28,31-32,35-36H,5-6,19-20,22H2,1-4H3
• InChIKey: BFPBBUPDBRVPML-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.73
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 6-[4-[2-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxocyclohexyl]phenyl]-4-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 53361110) is ethyl 6-[4-[2-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxocyclohexyl]phenyl]-4-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate.

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

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

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

The InChIKey is BFPBBUPDBRVPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40O8/c1-5-45-37(41)35-31(19-27(21-33(35)39)23-11-15-29(43-3)16-12-23)25-7-9-26(10-8-25)32-20-28(24-13-17-30(44-4)18-14-24)22-34(40)36(32)38(42)46-6-2/h7-18,21,28,31-32,35-36H,5-6,19-20,22H2,1-4H3.

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

ethyl 6-[4-[2-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxocyclohexyl]phenyl]-4-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 624.73 g/mol, XLogP of 6.43, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[4-[2-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxocyclohexyl]phenyl]-4-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 53361110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).