2-[2-(1-amino-2-oxo-2-phenoxyethyl)phenyl]benzoic acid

C21H17NO4 — CID 68969053

IUPAC2-[2-(1-amino-2-oxo-2-phenoxyethyl)phenyl]benzoic acid
SMILESNC(C(=O)Oc1ccccc1)c1ccccc1-c1ccccc1C(=O)O
InChIInChI=1S/C21H17NO4/c22-19(21(25)26-14-8-2-1-3-9-14)17-12-6-4-10-15(17)16-11-5-7-13-18(16)20(23)24/h1-13,19H,22H2,(H,23,24)
InChIKeyKRICIHLEORBFLU-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.66
Rot. Bonds5

About 2-[2-(1-amino-2-oxo-2-phenoxyethyl)phenyl]benzoic acid

2-[2-(1-amino-2-oxo-2-phenoxyethyl)phenyl]benzoic acid (PubChem CID 68969053) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[2-(1-amino-2-oxo-2-phenoxyethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(1-amino-2-oxo-2-phenoxyethyl)phenyl]benzoic acid
PubChem CID68969053
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name2-[2-(1-amino-2-oxo-2-phenoxyethyl)phenyl]benzoic acid
SMILESNC(C(=O)Oc1ccccc1)c1ccccc1-c1ccccc1C(=O)O
InChIInChI=1S/C21H17NO4/c22-19(21(25)26-14-8-2-1-3-9-14)17-12-6-4-10-15(17)16-11-5-7-13-18(16)20(23)24/h1-13,19H,22H2,(H,23,24)
InChIKeyKRICIHLEORBFLU-UHFFFAOYSA-N
XLogP3.66
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.66
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 2-[2-(1-amino-2-oxo-2-phenoxyethyl)phenyl]benzoic acid?
The IUPAC name of 2-[2-(1-amino-2-oxo-2-phenoxyethyl)phenyl]benzoic acid (CID 68969053) is 2-[2-(1-amino-2-oxo-2-phenoxyethyl)phenyl]benzoic acid.
What is the SMILES notation for 2-[2-(1-amino-2-oxo-2-phenoxyethyl)phenyl]benzoic acid?
The canonical SMILES for 2-[2-(1-amino-2-oxo-2-phenoxyethyl)phenyl]benzoic acid is NC(C(=O)Oc1ccccc1)c1ccccc1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(1-amino-2-oxo-2-phenoxyethyl)phenyl]benzoic acid?
The InChIKey is KRICIHLEORBFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c22-19(21(25)26-14-8-2-1-3-9-14)17-12-6-4-10-15(17)16-11-5-7-13-18(16)20(23)24/h1-13,19H,22H2,(H,23,24).
What are the key properties of 2-[2-(1-amino-2-oxo-2-phenoxyethyl)phenyl]benzoic acid?
2-[2-(1-amino-2-oxo-2-phenoxyethyl)phenyl]benzoic acid has a molecular weight of 347.37 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-amino-2-oxo-2-phenoxyethyl)phenyl]benzoic acid is sourced from PubChem (CID 68969053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).