2-[2-(4-chlorophenyl)ethyl]-1,3-benzoxazole-4-carboxylic acid

C16H12ClNO3 — CID 58125356

IUPAC2-[2-(4-chlorophenyl)ethyl]-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(O)c1cccc2oc(CCc3ccc(Cl)cc3)nc12
InChIInChI=1S/C16H12ClNO3/c17-11-7-4-10(5-8-11)6-9-14-18-15-12(16(19)20)2-1-3-13(15)21-14/h1-5,7-8H,6,9H2,(H,19,20)
InChIKeyOWXQWKSKNKCLET-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.96
Rot. Bonds4

About 2-[2-(4-chlorophenyl)ethyl]-1,3-benzoxazole-4-carboxylic acid

2-[2-(4-chlorophenyl)ethyl]-1,3-benzoxazole-4-carboxylic acid (PubChem CID 58125356) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl]-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethyl]-1,3-benzoxazole-4-carboxylic acid
PubChem CID58125356
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name2-[2-(4-chlorophenyl)ethyl]-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(O)c1cccc2oc(CCc3ccc(Cl)cc3)nc12
InChIInChI=1S/C16H12ClNO3/c17-11-7-4-10(5-8-11)6-9-14-18-15-12(16(19)20)2-1-3-13(15)21-14/h1-5,7-8H,6,9H2,(H,19,20)
InChIKeyOWXQWKSKNKCLET-UHFFFAOYSA-N
XLogP3.96
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-1,3-benzoxazole-4-carboxylic acid (CID 58125356) is 2-[2-(4-chlorophenyl)ethyl]-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethyl]-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl]-1,3-benzoxazole-4-carboxylic acid is O=C(O)c1cccc2oc(CCc3ccc(Cl)cc3)nc12.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethyl]-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is OWXQWKSKNKCLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c17-11-7-4-10(5-8-11)6-9-14-18-15-12(16(19)20)2-1-3-13(15)21-14/h1-5,7-8H,6,9H2,(H,19,20).
What are the key properties of 2-[2-(4-chlorophenyl)ethyl]-1,3-benzoxazole-4-carboxylic acid?
2-[2-(4-chlorophenyl)ethyl]-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 301.73 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethyl]-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 58125356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).