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

C32H28ClN3O5 — CID 10674573

IUPAC3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-chloroanilino)propanoic acid
SMILESCN(CCOc1ccc(CC(Nc2ccc(Cl)cc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIInChI=1S/C32H28ClN3O5/c1-36(32-35-27-9-5-6-10-29(27)41-32)17-18-40-24-14-11-21(12-15-24)19-28(31(38)39)34-26-16-13-23(33)20-25(26)30(37)22-7-3-2-4-8-22/h2-16,20,28,34H,17-19H2,1H3,(H,38,39)
InChIKeyMKSKXWLYJAKFCK-UHFFFAOYSA-N
MW570.05 g/mol
LogP6.34
Rot. Bonds12

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

3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-chloroanilino)propanoic acid (PubChem CID 10674573) has the molecular formula C32H28ClN3O5 and a molecular weight of 570.05 g/mol. Its IUPAC name is 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-chloroanilino)propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-chloroanilino)propanoic acid
PubChem CID10674573
Molecular FormulaC32H28ClN3O5
Molecular Weight570.05 g/mol
Exact Mass569.17
IUPAC Name3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-chloroanilino)propanoic acid
SMILESCN(CCOc1ccc(CC(Nc2ccc(Cl)cc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIInChI=1S/C32H28ClN3O5/c1-36(32-35-27-9-5-6-10-29(27)41-32)17-18-40-24-14-11-21(12-15-24)19-28(31(38)39)34-26-16-13-23(33)20-25(26)30(37)22-7-3-2-4-8-22/h2-16,20,28,34H,17-19H2,1H3,(H,38,39)
InChIKeyMKSKXWLYJAKFCK-UHFFFAOYSA-N
XLogP6.34
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.05
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-chloroanilino)propanoic acid?
The IUPAC name of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-chloroanilino)propanoic acid (CID 10674573) is 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-chloroanilino)propanoic acid.
What is the SMILES notation for 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-chloroanilino)propanoic acid?
The canonical SMILES for 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-chloroanilino)propanoic acid is CN(CCOc1ccc(CC(Nc2ccc(Cl)cc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1.
What is the InChIKey of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-chloroanilino)propanoic acid?
The InChIKey is MKSKXWLYJAKFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN3O5/c1-36(32-35-27-9-5-6-10-29(27)41-32)17-18-40-24-14-11-21(12-15-24)19-28(31(38)39)34-26-16-13-23(33)20-25(26)30(37)22-7-3-2-4-8-22/h2-16,20,28,34H,17-19H2,1H3,(H,38,39).
What are the key properties of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-chloroanilino)propanoic acid?
3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-chloroanilino)propanoic acid has a molecular weight of 570.05 g/mol, XLogP of 6.34, 12 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-benzoyl-4-chloroanilino)propanoic acid is sourced from PubChem (CID 10674573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).