2-(3-phenyl-2,1-benzoxazol-6-yl)propanoic acid

C16H13NO3 — CID 14835394

IUPAC2-(3-phenyl-2,1-benzoxazol-6-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(-c3ccccc3)onc2c1
InChIInChI=1S/C16H13NO3/c1-10(16(18)19)12-7-8-13-14(9-12)17-20-15(13)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19)
InChIKeyCRZDVYWAFPLMIZ-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.68
Rot. Bonds3

About 2-(3-phenyl-2,1-benzoxazol-6-yl)propanoic acid

2-(3-phenyl-2,1-benzoxazol-6-yl)propanoic acid (PubChem CID 14835394) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-(3-phenyl-2,1-benzoxazol-6-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-phenyl-2,1-benzoxazol-6-yl)propanoic acid
PubChem CID14835394
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name2-(3-phenyl-2,1-benzoxazol-6-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(-c3ccccc3)onc2c1
InChIInChI=1S/C16H13NO3/c1-10(16(18)19)12-7-8-13-14(9-12)17-20-15(13)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19)
InChIKeyCRZDVYWAFPLMIZ-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-2,1-benzoxazol-6-yl)propanoic acid?
The IUPAC name of 2-(3-phenyl-2,1-benzoxazol-6-yl)propanoic acid (CID 14835394) is 2-(3-phenyl-2,1-benzoxazol-6-yl)propanoic acid.
What is the SMILES notation for 2-(3-phenyl-2,1-benzoxazol-6-yl)propanoic acid?
The canonical SMILES for 2-(3-phenyl-2,1-benzoxazol-6-yl)propanoic acid is CC(C(=O)O)c1ccc2c(-c3ccccc3)onc2c1.
What is the InChIKey of 2-(3-phenyl-2,1-benzoxazol-6-yl)propanoic acid?
The InChIKey is CRZDVYWAFPLMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-10(16(18)19)12-7-8-13-14(9-12)17-20-15(13)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19).
What are the key properties of 2-(3-phenyl-2,1-benzoxazol-6-yl)propanoic acid?
2-(3-phenyl-2,1-benzoxazol-6-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-2,1-benzoxazol-6-yl)propanoic acid is sourced from PubChem (CID 14835394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).