2-(2-benzoylanilino)-3-[4-[(2E)-2-(9H-fluoren-2-ylmethylidene)butoxy]phenyl]propanoic acid

C40H35NO4 — CID 22048453

About 2-(2-benzoylanilino)-3-[4-[(2E)-2-(9H-fluoren-2-ylmethylidene)butoxy]phenyl]propanoic acid

2-(2-benzoylanilino)-3-[4-[(2E)-2-(9H-fluoren-2-ylmethylidene)butoxy]phenyl]propanoic acid (PubChem CID 22048453) has the molecular formula C40H35NO4 and a molecular weight of 593.72 g/mol. Its IUPAC name is 2-(2-benzoylanilino)-3-[4-[(2E)-2-(9H-fluoren-2-ylmethylidene)butoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(2-benzoylanilino)-3-[4-[(2E)-2-(9H-fluoren-2-ylmethylidene)butoxy]phenyl]propanoic acid
• PubChem CID: 22048453
• Molecular Formula: C40H35NO4
• Molecular Weight: 593.72 g/mol
• Exact Mass: 593.26
• IUPAC Name: 2-(2-benzoylanilino)-3-[4-[(2E)-2-(9H-fluoren-2-ylmethylidene)butoxy]phenyl]propanoic acid
• SMILES: CC/C(=C\c1ccc2c(c1)Cc1ccccc1-2)COc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C40H35NO4/c1-2-27(22-29-18-21-35-32(23-29)25-31-12-6-7-13-34(31)35)26-45-33-19-16-28(17-20-33)24-38(40(43)44)41-37-15-9-8-14-36(37)39(42)30-10-4-3-5-11-30/h3-23,38,41H,2,24-26H2,1H3,(H,43,44)/b27-22+
• InChIKey: UCIVCDUJZUYGFT-HPNDGRJYSA-N
• XLogP: 8.47
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.72
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoylanilino)-3-[4-[(2E)-2-(9H-fluoren-2-ylmethylidene)butoxy]phenyl]propanoic acid?

The IUPAC name of 2-(2-benzoylanilino)-3-[4-[(2E)-2-(9H-fluoren-2-ylmethylidene)butoxy]phenyl]propanoic acid (CID 22048453) is 2-(2-benzoylanilino)-3-[4-[(2E)-2-(9H-fluoren-2-ylmethylidene)butoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-(2-benzoylanilino)-3-[4-[(2E)-2-(9H-fluoren-2-ylmethylidene)butoxy]phenyl]propanoic acid?

The canonical SMILES for 2-(2-benzoylanilino)-3-[4-[(2E)-2-(9H-fluoren-2-ylmethylidene)butoxy]phenyl]propanoic acid is CC/C(=C\c1ccc2c(c1)Cc1ccccc1-2)COc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1.

What is the InChIKey of 2-(2-benzoylanilino)-3-[4-[(2E)-2-(9H-fluoren-2-ylmethylidene)butoxy]phenyl]propanoic acid?

The InChIKey is UCIVCDUJZUYGFT-HPNDGRJYSA-N. The full InChI is InChI=1S/C40H35NO4/c1-2-27(22-29-18-21-35-32(23-29)25-31-12-6-7-13-34(31)35)26-45-33-19-16-28(17-20-33)24-38(40(43)44)41-37-15-9-8-14-36(37)39(42)30-10-4-3-5-11-30/h3-23,38,41H,2,24-26H2,1H3,(H,43,44)/b27-22+.

What are the key properties of 2-(2-benzoylanilino)-3-[4-[(2E)-2-(9H-fluoren-2-ylmethylidene)butoxy]phenyl]propanoic acid?

2-(2-benzoylanilino)-3-[4-[(2E)-2-(9H-fluoren-2-ylmethylidene)butoxy]phenyl]propanoic acid has a molecular weight of 593.72 g/mol, XLogP of 8.47, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-benzoylanilino)-3-[4-[(2E)-2-(9H-fluoren-2-ylmethylidene)butoxy]phenyl]propanoic acid is sourced from PubChem (CID 22048453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).