4-[[4-[[4-[[2-[[4-[[(E)-2-cyano-3-(4-fluorophenyl)but-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid

C43H35FN6O11 — CID 144684042

About 4-[[4-[[4-[[2-[[4-[[(E)-2-cyano-3-(4-fluorophenyl)but-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid

4-[[4-[[4-[[2-[[4-[[(E)-2-cyano-3-(4-fluorophenyl)but-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid (PubChem CID 144684042) has the molecular formula C43H35FN6O11 and a molecular weight of 830.78 g/mol. Its IUPAC name is 4-[[4-[[4-[[2-[[4-[[(E)-2-cyano-3-(4-fluorophenyl)but-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[4-[[2-[[4-[[(E)-2-cyano-3-(4-fluorophenyl)but-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
• PubChem CID: 144684042
• Molecular Formula: C43H35FN6O11
• Molecular Weight: 830.78 g/mol
• Exact Mass: 830.23
• IUPAC Name: 4-[[4-[[4-[[2-[[4-[[(E)-2-cyano-3-(4-fluorophenyl)but-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
• SMILES: COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)CNC(=O)c4ccc(NC(=O)/C(C#N)=C(\C)c5ccc(F)cc5)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O
• InChI: InChI=1S/C43H35FN6O11/c1-22(23-4-10-26(44)11-5-23)31(20-45)42(57)48-28-14-6-24(7-15-28)39(54)46-21-34(51)47-27-12-8-25(9-13-27)40(55)49-32-18-16-29(35(52)37(32)60-2)41(56)50-33-19-17-30(43(58)59)36(53)38(33)61-3/h4-19,52-53H,21H2,1-3H3,(H,46,54)(H,47,51)(H,48,57)(H,49,55)(H,50,56)(H,58,59)/b31-22+
• InChIKey: LJAIGPDHFYPYPP-DFKUXCBWSA-N
• XLogP: 5.76
• TPSA: 265.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	830.78
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[[2-[[4-[[(E)-2-cyano-3-(4-fluorophenyl)but-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?

The IUPAC name of 4-[[4-[[4-[[2-[[4-[[(E)-2-cyano-3-(4-fluorophenyl)but-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid (CID 144684042) is 4-[[4-[[4-[[2-[[4-[[(E)-2-cyano-3-(4-fluorophenyl)but-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid.

What is the SMILES notation for 4-[[4-[[4-[[2-[[4-[[(E)-2-cyano-3-(4-fluorophenyl)but-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?

The canonical SMILES for 4-[[4-[[4-[[2-[[4-[[(E)-2-cyano-3-(4-fluorophenyl)but-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid is COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)CNC(=O)c4ccc(NC(=O)/C(C#N)=C(\C)c5ccc(F)cc5)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O.

What is the InChIKey of 4-[[4-[[4-[[2-[[4-[[(E)-2-cyano-3-(4-fluorophenyl)but-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?

The InChIKey is LJAIGPDHFYPYPP-DFKUXCBWSA-N. The full InChI is InChI=1S/C43H35FN6O11/c1-22(23-4-10-26(44)11-5-23)31(20-45)42(57)48-28-14-6-24(7-15-28)39(54)46-21-34(51)47-27-12-8-25(9-13-27)40(55)49-32-18-16-29(35(52)37(32)60-2)41(56)50-33-19-17-30(43(58)59)36(53)38(33)61-3/h4-19,52-53H,21H2,1-3H3,(H,46,54)(H,47,51)(H,48,57)(H,49,55)(H,50,56)(H,58,59)/b31-22+.

What are the key properties of 4-[[4-[[4-[[2-[[4-[[(E)-2-cyano-3-(4-fluorophenyl)but-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?

4-[[4-[[4-[[2-[[4-[[(E)-2-cyano-3-(4-fluorophenyl)but-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid has a molecular weight of 830.78 g/mol, XLogP of 5.76, 14 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[[2-[[4-[[(E)-2-cyano-3-(4-fluorophenyl)but-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid is sourced from PubChem (CID 144684042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).