3-(4-chlorophenyl)-6-methyl-5,7-dihydro-4H-1,2-benzoxazole-6-carboxylic acid

C15H14ClNO3 — CID 19899043

IUPAC3-(4-chlorophenyl)-6-methyl-5,7-dihydro-4H-1,2-benzoxazole-6-carboxylic acid
SMILESCC1(C(=O)O)CCc2c(-c3ccc(Cl)cc3)noc2C1
InChIInChI=1S/C15H14ClNO3/c1-15(14(18)19)7-6-11-12(8-15)20-17-13(11)9-2-4-10(16)5-3-9/h2-5H,6-8H2,1H3,(H,18,19)
InChIKeyMWGIUAJWLQEZOH-UHFFFAOYSA-N
MW291.73 g/mol
LogP3.57
Rot. Bonds2

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

3-(4-chlorophenyl)-6-methyl-5,7-dihydro-4H-1,2-benzoxazole-6-carboxylic acid (PubChem CID 19899043) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-methyl-5,7-dihydro-4H-1,2-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-methyl-5,7-dihydro-4H-1,2-benzoxazole-6-carboxylic acid
PubChem CID19899043
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Name3-(4-chlorophenyl)-6-methyl-5,7-dihydro-4H-1,2-benzoxazole-6-carboxylic acid
SMILESCC1(C(=O)O)CCc2c(-c3ccc(Cl)cc3)noc2C1
InChIInChI=1S/C15H14ClNO3/c1-15(14(18)19)7-6-11-12(8-15)20-17-13(11)9-2-4-10(16)5-3-9/h2-5H,6-8H2,1H3,(H,18,19)
InChIKeyMWGIUAJWLQEZOH-UHFFFAOYSA-N
XLogP3.57
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6-methyl-5,7-dihydro-4H-1,2-benzoxazole-6-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-6-methyl-5,7-dihydro-4H-1,2-benzoxazole-6-carboxylic acid (CID 19899043) is 3-(4-chlorophenyl)-6-methyl-5,7-dihydro-4H-1,2-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-6-methyl-5,7-dihydro-4H-1,2-benzoxazole-6-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-6-methyl-5,7-dihydro-4H-1,2-benzoxazole-6-carboxylic acid is CC1(C(=O)O)CCc2c(-c3ccc(Cl)cc3)noc2C1.
What is the InChIKey of 3-(4-chlorophenyl)-6-methyl-5,7-dihydro-4H-1,2-benzoxazole-6-carboxylic acid?
The InChIKey is MWGIUAJWLQEZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3/c1-15(14(18)19)7-6-11-12(8-15)20-17-13(11)9-2-4-10(16)5-3-9/h2-5H,6-8H2,1H3,(H,18,19).
What are the key properties of 3-(4-chlorophenyl)-6-methyl-5,7-dihydro-4H-1,2-benzoxazole-6-carboxylic acid?
3-(4-chlorophenyl)-6-methyl-5,7-dihydro-4H-1,2-benzoxazole-6-carboxylic acid has a molecular weight of 291.73 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-methyl-5,7-dihydro-4H-1,2-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 19899043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).