3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-phenylbenzoyl)anilino]propanoic acid

C38H33N3O5 — CID 10746316

About 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-phenylbenzoyl)anilino]propanoic acid

3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-phenylbenzoyl)anilino]propanoic acid (PubChem CID 10746316) has the molecular formula C38H33N3O5 and a molecular weight of 611.70 g/mol. Its IUPAC name is 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-phenylbenzoyl)anilino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-phenylbenzoyl)anilino]propanoic acid
• PubChem CID: 10746316
• Molecular Formula: C38H33N3O5
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.24
• IUPAC Name: 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-phenylbenzoyl)anilino]propanoic acid
• SMILES: CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)cc1)c1nc2ccccc2o1
• InChI: InChI=1S/C38H33N3O5/c1-41(38-40-33-13-7-8-14-35(33)46-38)23-24-45-30-21-15-26(16-22-30)25-34(37(43)44)39-32-12-6-5-11-31(32)36(42)29-19-17-28(18-20-29)27-9-3-2-4-10-27/h2-22,34,39H,23-25H2,1H3,(H,43,44)
• InChIKey: KARKKKSOIYWEQV-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 104.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-phenylbenzoyl)anilino]propanoic acid?

The IUPAC name of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-phenylbenzoyl)anilino]propanoic acid (CID 10746316) is 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-phenylbenzoyl)anilino]propanoic acid.

What is the SMILES notation for 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-phenylbenzoyl)anilino]propanoic acid?

The canonical SMILES for 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-phenylbenzoyl)anilino]propanoic acid is CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)cc1)c1nc2ccccc2o1.

What is the InChIKey of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-phenylbenzoyl)anilino]propanoic acid?

The InChIKey is KARKKKSOIYWEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N3O5/c1-41(38-40-33-13-7-8-14-35(33)46-38)23-24-45-30-21-15-26(16-22-30)25-34(37(43)44)39-32-12-6-5-11-31(32)36(42)29-19-17-28(18-20-29)27-9-3-2-4-10-27/h2-22,34,39H,23-25H2,1H3,(H,43,44).

What are the key properties of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-phenylbenzoyl)anilino]propanoic acid?

3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-phenylbenzoyl)anilino]propanoic acid has a molecular weight of 611.70 g/mol, XLogP of 7.35, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-phenylbenzoyl)anilino]propanoic acid is sourced from PubChem (CID 10746316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).