2-[3-(4-chlorophenyl)-1,2-benzoxazol-5-yl]propanoic acid

C16H12ClNO3 — CID 3043969

IUPAC2-[3-(4-chlorophenyl)-1,2-benzoxazol-5-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc2onc(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C16H12ClNO3/c1-9(16(19)20)11-4-7-14-13(8-11)15(18-21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)
InChIKeyBMAYTWLVUDWORX-UHFFFAOYSA-N
MW301.73 g/mol
LogP4.34
Rot. Bonds3

About 2-[3-(4-chlorophenyl)-1,2-benzoxazol-5-yl]propanoic acid

2-[3-(4-chlorophenyl)-1,2-benzoxazol-5-yl]propanoic acid (PubChem CID 3043969) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-1,2-benzoxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-1,2-benzoxazol-5-yl]propanoic acid
PubChem CID3043969
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name2-[3-(4-chlorophenyl)-1,2-benzoxazol-5-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc2onc(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C16H12ClNO3/c1-9(16(19)20)11-4-7-14-13(8-11)15(18-21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)
InChIKeyBMAYTWLVUDWORX-UHFFFAOYSA-N
XLogP4.34
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-1,2-benzoxazol-5-yl]propanoic acid?
The IUPAC name of 2-[3-(4-chlorophenyl)-1,2-benzoxazol-5-yl]propanoic acid (CID 3043969) is 2-[3-(4-chlorophenyl)-1,2-benzoxazol-5-yl]propanoic acid.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-1,2-benzoxazol-5-yl]propanoic acid?
The canonical SMILES for 2-[3-(4-chlorophenyl)-1,2-benzoxazol-5-yl]propanoic acid is CC(C(=O)O)c1ccc2onc(-c3ccc(Cl)cc3)c2c1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-1,2-benzoxazol-5-yl]propanoic acid?
The InChIKey is BMAYTWLVUDWORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c1-9(16(19)20)11-4-7-14-13(8-11)15(18-21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20).
What are the key properties of 2-[3-(4-chlorophenyl)-1,2-benzoxazol-5-yl]propanoic acid?
2-[3-(4-chlorophenyl)-1,2-benzoxazol-5-yl]propanoic acid has a molecular weight of 301.73 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-1,2-benzoxazol-5-yl]propanoic acid is sourced from PubChem (CID 3043969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).