[2-[[2-fluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carbonyl] 2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate

C41H37FN2O8 — CID 87662420

About [2-[[2-fluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carbonyl] 2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate

[2-[[2-fluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carbonyl] 2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate (PubChem CID 87662420) has the molecular formula C41H37FN2O8 and a molecular weight of 704.75 g/mol. Its IUPAC name is [2-[[2-fluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carbonyl] 2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate.

Molecular Properties

• Compound Name: [2-[[2-fluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carbonyl] 2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate
• PubChem CID: 87662420
• Molecular Formula: C41H37FN2O8
• Molecular Weight: 704.75 g/mol
• Exact Mass: 704.25
• IUPAC Name: [2-[[2-fluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carbonyl] 2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate
• SMILES: COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)OC(=O)C4=C(C(=O)Nc5ccc(-c6ccccc6OC)cc5F)CCC4)CCC3)c(OC)c2)c1
• InChI: InChI=1S/C41H37FN2O8/c1-49-27-10-6-9-24(21-27)25-17-20-35(37(23-25)51-3)44-39(46)30-13-8-15-32(30)41(48)52-40(47)31-14-7-12-29(31)38(45)43-34-19-18-26(22-33(34)42)28-11-4-5-16-36(28)50-2/h4-6,9-11,16-23H,7-8,12-15H2,1-3H3,(H,43,45)(H,44,46)
• InChIKey: KBWDNKXXQOYTAA-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.75
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
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 [2-[[2-fluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carbonyl] 2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate?

The IUPAC name of [2-[[2-fluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carbonyl] 2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate (CID 87662420) is [2-[[2-fluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carbonyl] 2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate.

What is the SMILES notation for [2-[[2-fluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carbonyl] 2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate?

The canonical SMILES for [2-[[2-fluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carbonyl] 2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate is COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)OC(=O)C4=C(C(=O)Nc5ccc(-c6ccccc6OC)cc5F)CCC4)CCC3)c(OC)c2)c1.

What is the InChIKey of [2-[[2-fluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carbonyl] 2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate?

The InChIKey is KBWDNKXXQOYTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37FN2O8/c1-49-27-10-6-9-24(21-27)25-17-20-35(37(23-25)51-3)44-39(46)30-13-8-15-32(30)41(48)52-40(47)31-14-7-12-29(31)38(45)43-34-19-18-26(22-33(34)42)28-11-4-5-16-36(28)50-2/h4-6,9-11,16-23H,7-8,12-15H2,1-3H3,(H,43,45)(H,44,46).

What are the key properties of [2-[[2-fluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carbonyl] 2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate?

[2-[[2-fluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carbonyl] 2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate has a molecular weight of 704.75 g/mol, XLogP of 7.79, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-fluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carbonyl] 2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate is sourced from PubChem (CID 87662420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).