2-(4-chloro-2-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid

C15H10ClNO4 — CID 81340585

IUPAC2-(4-chloro-2-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid
SMILESCOc1cc(Cl)ccc1-c1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C15H10ClNO4/c1-20-12-7-9(16)3-4-10(12)14-17-11-5-2-8(15(18)19)6-13(11)21-14/h2-7H,1H3,(H,18,19)
InChIKeyDIUHYHAEGKMBJF-UHFFFAOYSA-N
MW303.70 g/mol
LogP3.86
Rot. Bonds3

About 2-(4-chloro-2-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid

2-(4-chloro-2-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 81340585) has the molecular formula C15H10ClNO4 and a molecular weight of 303.70 g/mol. Its IUPAC name is 2-(4-chloro-2-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-chloro-2-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid
PubChem CID81340585
Molecular FormulaC15H10ClNO4
Molecular Weight303.70 g/mol
Exact Mass303.03
IUPAC Name2-(4-chloro-2-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid
SMILESCOc1cc(Cl)ccc1-c1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C15H10ClNO4/c1-20-12-7-9(16)3-4-10(12)14-17-11-5-2-8(15(18)19)6-13(11)21-14/h2-7H,1H3,(H,18,19)
InChIKeyDIUHYHAEGKMBJF-UHFFFAOYSA-N
XLogP3.86
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.70
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(4-chloro-2-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid (CID 81340585) is 2-(4-chloro-2-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(4-chloro-2-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(4-chloro-2-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid is COc1cc(Cl)ccc1-c1nc2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-(4-chloro-2-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is DIUHYHAEGKMBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO4/c1-20-12-7-9(16)3-4-10(12)14-17-11-5-2-8(15(18)19)6-13(11)21-14/h2-7H,1H3,(H,18,19).
What are the key properties of 2-(4-chloro-2-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid?
2-(4-chloro-2-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 303.70 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 81340585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).