5-acetyloxy-2-[(2-phenylacetyl)amino]benzoic acid

C17H15NO5 — CID 890478

IUPAC5-acetyloxy-2-[(2-phenylacetyl)amino]benzoic acid
SMILESCC(=O)Oc1ccc(NC(=O)Cc2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C17H15NO5/c1-11(19)23-13-7-8-15(14(10-13)17(21)22)18-16(20)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,18,20)(H,21,22)
InChIKeyUNNWSDYLOKQOAA-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.49
Rot. Bonds5

About 5-acetyloxy-2-[(2-phenylacetyl)amino]benzoic acid

5-acetyloxy-2-[(2-phenylacetyl)amino]benzoic acid (PubChem CID 890478) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 5-acetyloxy-2-[(2-phenylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name5-acetyloxy-2-[(2-phenylacetyl)amino]benzoic acid
PubChem CID890478
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name5-acetyloxy-2-[(2-phenylacetyl)amino]benzoic acid
SMILESCC(=O)Oc1ccc(NC(=O)Cc2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C17H15NO5/c1-11(19)23-13-7-8-15(14(10-13)17(21)22)18-16(20)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,18,20)(H,21,22)
InChIKeyUNNWSDYLOKQOAA-UHFFFAOYSA-N
XLogP2.49
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-acetyloxy-2-[(2-phenylacetyl)amino]benzoic acid?
The IUPAC name of 5-acetyloxy-2-[(2-phenylacetyl)amino]benzoic acid (CID 890478) is 5-acetyloxy-2-[(2-phenylacetyl)amino]benzoic acid.
What is the SMILES notation for 5-acetyloxy-2-[(2-phenylacetyl)amino]benzoic acid?
The canonical SMILES for 5-acetyloxy-2-[(2-phenylacetyl)amino]benzoic acid is CC(=O)Oc1ccc(NC(=O)Cc2ccccc2)c(C(=O)O)c1.
What is the InChIKey of 5-acetyloxy-2-[(2-phenylacetyl)amino]benzoic acid?
The InChIKey is UNNWSDYLOKQOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-11(19)23-13-7-8-15(14(10-13)17(21)22)18-16(20)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 5-acetyloxy-2-[(2-phenylacetyl)amino]benzoic acid?
5-acetyloxy-2-[(2-phenylacetyl)amino]benzoic acid has a molecular weight of 313.31 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxy-2-[(2-phenylacetyl)amino]benzoic acid is sourced from PubChem (CID 890478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).