2-(3-phenyl-1,2-benzoxazol-7-yl)propanoic acid

C16H13NO3 — CID 3054965

IUPAC2-(3-phenyl-1,2-benzoxazol-7-yl)propanoic acid
SMILESCC(C(=O)O)c1cccc2c(-c3ccccc3)noc12
InChIInChI=1S/C16H13NO3/c1-10(16(18)19)12-8-5-9-13-14(17-20-15(12)13)11-6-3-2-4-7-11/h2-10H,1H3,(H,18,19)
InChIKeyLFRGBRILBOKUIC-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.68
Rot. Bonds3

About 2-(3-phenyl-1,2-benzoxazol-7-yl)propanoic acid

2-(3-phenyl-1,2-benzoxazol-7-yl)propanoic acid (PubChem CID 3054965) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-(3-phenyl-1,2-benzoxazol-7-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-phenyl-1,2-benzoxazol-7-yl)propanoic acid
PubChem CID3054965
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name2-(3-phenyl-1,2-benzoxazol-7-yl)propanoic acid
SMILESCC(C(=O)O)c1cccc2c(-c3ccccc3)noc12
InChIInChI=1S/C16H13NO3/c1-10(16(18)19)12-8-5-9-13-14(17-20-15(12)13)11-6-3-2-4-7-11/h2-10H,1H3,(H,18,19)
InChIKeyLFRGBRILBOKUIC-UHFFFAOYSA-N
XLogP3.68
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenyl-1,2-benzoxazol-7-yl)propanoic acid?
The IUPAC name of 2-(3-phenyl-1,2-benzoxazol-7-yl)propanoic acid (CID 3054965) is 2-(3-phenyl-1,2-benzoxazol-7-yl)propanoic acid.
What is the SMILES notation for 2-(3-phenyl-1,2-benzoxazol-7-yl)propanoic acid?
The canonical SMILES for 2-(3-phenyl-1,2-benzoxazol-7-yl)propanoic acid is CC(C(=O)O)c1cccc2c(-c3ccccc3)noc12.
What is the InChIKey of 2-(3-phenyl-1,2-benzoxazol-7-yl)propanoic acid?
The InChIKey is LFRGBRILBOKUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-10(16(18)19)12-8-5-9-13-14(17-20-15(12)13)11-6-3-2-4-7-11/h2-10H,1H3,(H,18,19).
What are the key properties of 2-(3-phenyl-1,2-benzoxazol-7-yl)propanoic acid?
2-(3-phenyl-1,2-benzoxazol-7-yl)propanoic acid has a molecular weight of 267.28 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenyl-1,2-benzoxazol-7-yl)propanoic acid is sourced from PubChem (CID 3054965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).