4-[[3-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

C33H30N2O7S — CID 18896675

About 4-[[3-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

4-[[3-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 18896675) has the molecular formula C33H30N2O7S and a molecular weight of 598.68 g/mol. Its IUPAC name is 4-[[3-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[[3-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
• PubChem CID: 18896675
• Molecular Formula: C33H30N2O7S
• Molecular Weight: 598.68 g/mol
• Exact Mass: 598.18
• IUPAC Name: 4-[[3-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
• SMILES: CCCCOc1ccc(NC(=O)C(Sc2cccc(NC(=O)c3ccc(C(=O)O)cc3C(=O)O)c2)c2ccccc2)cc1
• InChI: InChI=1S/C33H30N2O7S/c1-2-3-18-42-25-15-13-23(14-16-25)34-31(37)29(21-8-5-4-6-9-21)43-26-11-7-10-24(20-26)35-30(36)27-17-12-22(32(38)39)19-28(27)33(40)41/h4-17,19-20,29H,2-3,18H2,1H3,(H,34,37)(H,35,36)(H,38,39)(H,40,41)
• InChIKey: HUNMRWGYMLSKMH-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 142.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.68
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 4-[[3-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 18896675) is 4-[[3-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 4-[[3-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 4-[[3-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is CCCCOc1ccc(NC(=O)C(Sc2cccc(NC(=O)c3ccc(C(=O)O)cc3C(=O)O)c2)c2ccccc2)cc1.

What is the InChIKey of 4-[[3-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

The InChIKey is HUNMRWGYMLSKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O7S/c1-2-3-18-42-25-15-13-23(14-16-25)34-31(37)29(21-8-5-4-6-9-21)43-26-11-7-10-24(20-26)35-30(36)27-17-12-22(32(38)39)19-28(27)33(40)41/h4-17,19-20,29H,2-3,18H2,1H3,(H,34,37)(H,35,36)(H,38,39)(H,40,41).

What are the key properties of 4-[[3-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

4-[[3-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 598.68 g/mol, XLogP of 6.99, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 18896675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).