3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid

C14H12ClNO3 — CID 19898995

IUPAC3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid
SMILESO=C(O)C1CCc2c(-c3ccc(Cl)cc3)noc2C1
InChIInChI=1S/C14H12ClNO3/c15-10-4-1-8(2-5-10)13-11-6-3-9(14(17)18)7-12(11)19-16-13/h1-2,4-5,9H,3,6-7H2,(H,17,18)
InChIKeyJTGWHXUGMRMJIA-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.18
Rot. Bonds2

About 3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid

3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid (PubChem CID 19898995) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid
PubChem CID19898995
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid
SMILESO=C(O)C1CCc2c(-c3ccc(Cl)cc3)noc2C1
InChIInChI=1S/C14H12ClNO3/c15-10-4-1-8(2-5-10)13-11-6-3-9(14(17)18)7-12(11)19-16-13/h1-2,4-5,9H,3,6-7H2,(H,17,18)
InChIKeyJTGWHXUGMRMJIA-UHFFFAOYSA-N
XLogP3.18
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid (CID 19898995) is 3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid is O=C(O)C1CCc2c(-c3ccc(Cl)cc3)noc2C1.
What is the InChIKey of 3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid?
The InChIKey is JTGWHXUGMRMJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3/c15-10-4-1-8(2-5-10)13-11-6-3-9(14(17)18)7-12(11)19-16-13/h1-2,4-5,9H,3,6-7H2,(H,17,18).
What are the key properties of 3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid?
3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid has a molecular weight of 277.71 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 19898995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).