3-[4-[2-(9H-carbazol-1-yl)ethoxy]phenyl]-2-[2-(4-methylbenzoyl)anilino]propanoic acid

C37H32N2O4 — CID 67133432

About 3-[4-[2-(9H-carbazol-1-yl)ethoxy]phenyl]-2-[2-(4-methylbenzoyl)anilino]propanoic acid

3-[4-[2-(9H-carbazol-1-yl)ethoxy]phenyl]-2-[2-(4-methylbenzoyl)anilino]propanoic acid (PubChem CID 67133432) has the molecular formula C37H32N2O4 and a molecular weight of 568.67 g/mol. Its IUPAC name is 3-[4-[2-(9H-carbazol-1-yl)ethoxy]phenyl]-2-[2-(4-methylbenzoyl)anilino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-(9H-carbazol-1-yl)ethoxy]phenyl]-2-[2-(4-methylbenzoyl)anilino]propanoic acid
• PubChem CID: 67133432
• Molecular Formula: C37H32N2O4
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.24
• IUPAC Name: 3-[4-[2-(9H-carbazol-1-yl)ethoxy]phenyl]-2-[2-(4-methylbenzoyl)anilino]propanoic acid
• SMILES: Cc1ccc(C(=O)c2ccccc2NC(Cc2ccc(OCCc3cccc4c3[nH]c3ccccc34)cc2)C(=O)O)cc1
• InChI: InChI=1S/C37H32N2O4/c1-24-13-17-27(18-14-24)36(40)31-9-3-5-12-33(31)38-34(37(41)42)23-25-15-19-28(20-16-25)43-22-21-26-7-6-10-30-29-8-2-4-11-32(29)39-35(26)30/h2-20,34,38-39H,21-23H2,1H3,(H,41,42)
• InChIKey: IRPKOTHYJOPFRB-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 91.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	3
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 3-[4-[2-(9H-carbazol-1-yl)ethoxy]phenyl]-2-[2-(4-methylbenzoyl)anilino]propanoic acid?

The IUPAC name of 3-[4-[2-(9H-carbazol-1-yl)ethoxy]phenyl]-2-[2-(4-methylbenzoyl)anilino]propanoic acid (CID 67133432) is 3-[4-[2-(9H-carbazol-1-yl)ethoxy]phenyl]-2-[2-(4-methylbenzoyl)anilino]propanoic acid.

What is the SMILES notation for 3-[4-[2-(9H-carbazol-1-yl)ethoxy]phenyl]-2-[2-(4-methylbenzoyl)anilino]propanoic acid?

The canonical SMILES for 3-[4-[2-(9H-carbazol-1-yl)ethoxy]phenyl]-2-[2-(4-methylbenzoyl)anilino]propanoic acid is Cc1ccc(C(=O)c2ccccc2NC(Cc2ccc(OCCc3cccc4c3[nH]c3ccccc34)cc2)C(=O)O)cc1.

What is the InChIKey of 3-[4-[2-(9H-carbazol-1-yl)ethoxy]phenyl]-2-[2-(4-methylbenzoyl)anilino]propanoic acid?

The InChIKey is IRPKOTHYJOPFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N2O4/c1-24-13-17-27(18-14-24)36(40)31-9-3-5-12-33(31)38-34(37(41)42)23-25-15-19-28(20-16-25)43-22-21-26-7-6-10-30-29-8-2-4-11-32(29)39-35(26)30/h2-20,34,38-39H,21-23H2,1H3,(H,41,42).

What are the key properties of 3-[4-[2-(9H-carbazol-1-yl)ethoxy]phenyl]-2-[2-(4-methylbenzoyl)anilino]propanoic acid?

3-[4-[2-(9H-carbazol-1-yl)ethoxy]phenyl]-2-[2-(4-methylbenzoyl)anilino]propanoic acid has a molecular weight of 568.67 g/mol, XLogP of 7.59, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(9H-carbazol-1-yl)ethoxy]phenyl]-2-[2-(4-methylbenzoyl)anilino]propanoic acid is sourced from PubChem (CID 67133432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).