4-[2-[[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-methylidene-3-oxobutyl]amino]ethoxy]benzoic acid

C29H31N3O6 — CID 69333049

About 4-[2-[[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-methylidene-3-oxobutyl]amino]ethoxy]benzoic acid

4-[2-[[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-methylidene-3-oxobutyl]amino]ethoxy]benzoic acid (PubChem CID 69333049) has the molecular formula C29H31N3O6 and a molecular weight of 517.58 g/mol. Its IUPAC name is 4-[2-[[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-methylidene-3-oxobutyl]amino]ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-methylidene-3-oxobutyl]amino]ethoxy]benzoic acid
• PubChem CID: 69333049
• Molecular Formula: C29H31N3O6
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.22
• IUPAC Name: 4-[2-[[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-methylidene-3-oxobutyl]amino]ethoxy]benzoic acid
• SMILES: C=C(CNCCOc1ccc(C(=O)O)cc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)c(OC)c1
• InChI: InChI=1S/C29H31N3O6/c1-19-6-4-5-7-24(19)31-29(36)32-25-13-8-21(17-27(25)37-3)16-26(33)20(2)18-30-14-15-38-23-11-9-22(10-12-23)28(34)35/h4-13,17,30H,2,14-16,18H2,1,3H3,(H,34,35)(H2,31,32,36)
• InChIKey: GKULRSSPIHLPLE-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 125.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-methylidene-3-oxobutyl]amino]ethoxy]benzoic acid?

The IUPAC name of 4-[2-[[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-methylidene-3-oxobutyl]amino]ethoxy]benzoic acid (CID 69333049) is 4-[2-[[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-methylidene-3-oxobutyl]amino]ethoxy]benzoic acid.

What is the SMILES notation for 4-[2-[[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-methylidene-3-oxobutyl]amino]ethoxy]benzoic acid?

The canonical SMILES for 4-[2-[[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-methylidene-3-oxobutyl]amino]ethoxy]benzoic acid is C=C(CNCCOc1ccc(C(=O)O)cc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)c(OC)c1.

What is the InChIKey of 4-[2-[[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-methylidene-3-oxobutyl]amino]ethoxy]benzoic acid?

The InChIKey is GKULRSSPIHLPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O6/c1-19-6-4-5-7-24(19)31-29(36)32-25-13-8-21(17-27(25)37-3)16-26(33)20(2)18-30-14-15-38-23-11-9-22(10-12-23)28(34)35/h4-13,17,30H,2,14-16,18H2,1,3H3,(H,34,35)(H2,31,32,36).

What are the key properties of 4-[2-[[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-methylidene-3-oxobutyl]amino]ethoxy]benzoic acid?

4-[2-[[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-methylidene-3-oxobutyl]amino]ethoxy]benzoic acid has a molecular weight of 517.58 g/mol, XLogP of 4.68, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-methylidene-3-oxobutyl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 69333049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).