4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutan-2-yl]amino]ethoxy]-3-methoxybenzoic acid

C28H30FN3O7 — CID 69332393

About 4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutan-2-yl]amino]ethoxy]-3-methoxybenzoic acid

4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutan-2-yl]amino]ethoxy]-3-methoxybenzoic acid (PubChem CID 69332393) has the molecular formula C28H30FN3O7 and a molecular weight of 539.56 g/mol. Its IUPAC name is 4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutan-2-yl]amino]ethoxy]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutan-2-yl]amino]ethoxy]-3-methoxybenzoic acid
• PubChem CID: 69332393
• Molecular Formula: C28H30FN3O7
• Molecular Weight: 539.56 g/mol
• Exact Mass: 539.21
• IUPAC Name: 4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutan-2-yl]amino]ethoxy]-3-methoxybenzoic acid
• SMILES: COc1cc(CC(=O)C(C)NCCOc2ccc(C(=O)O)cc2OC)ccc1NC(=O)Nc1ccccc1F
• InChI: InChI=1S/C28H30FN3O7/c1-17(30-12-13-39-24-11-9-19(27(34)35)16-26(24)38-3)23(33)14-18-8-10-22(25(15-18)37-2)32-28(36)31-21-7-5-4-6-20(21)29/h4-11,15-17,30H,12-14H2,1-3H3,(H,34,35)(H2,31,32,36)
• InChIKey: ZHNSOCYNZFYJSA-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 135.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.56
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutan-2-yl]amino]ethoxy]-3-methoxybenzoic acid?

The IUPAC name of 4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutan-2-yl]amino]ethoxy]-3-methoxybenzoic acid (CID 69332393) is 4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutan-2-yl]amino]ethoxy]-3-methoxybenzoic acid.

What is the SMILES notation for 4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutan-2-yl]amino]ethoxy]-3-methoxybenzoic acid?

The canonical SMILES for 4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutan-2-yl]amino]ethoxy]-3-methoxybenzoic acid is COc1cc(CC(=O)C(C)NCCOc2ccc(C(=O)O)cc2OC)ccc1NC(=O)Nc1ccccc1F.

What is the InChIKey of 4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutan-2-yl]amino]ethoxy]-3-methoxybenzoic acid?

The InChIKey is ZHNSOCYNZFYJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O7/c1-17(30-12-13-39-24-11-9-19(27(34)35)16-26(24)38-3)23(33)14-18-8-10-22(25(15-18)37-2)32-28(36)31-21-7-5-4-6-20(21)29/h4-11,15-17,30H,12-14H2,1-3H3,(H,34,35)(H2,31,32,36).

What are the key properties of 4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutan-2-yl]amino]ethoxy]-3-methoxybenzoic acid?

4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutan-2-yl]amino]ethoxy]-3-methoxybenzoic acid has a molecular weight of 539.56 g/mol, XLogP of 4.35, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutan-2-yl]amino]ethoxy]-3-methoxybenzoic acid is sourced from PubChem (CID 69332393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).