3-[(4-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid

C15H10ClNO4 — CID 82062852

IUPAC3-[(4-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)oc(=O)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C15H10ClNO4/c16-11-4-1-9(2-5-11)8-17-12-6-3-10(14(18)19)7-13(12)21-15(17)20/h1-7H,8H2,(H,18,19)
InChIKeySPVCVEBOBQOTCN-UHFFFAOYSA-N
MW303.70 g/mol
LogP2.99
Rot. Bonds3

About 3-[(4-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid

3-[(4-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid (PubChem CID 82062852) has the molecular formula C15H10ClNO4 and a molecular weight of 303.70 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid
PubChem CID82062852
Molecular FormulaC15H10ClNO4
Molecular Weight303.70 g/mol
Exact Mass303.03
IUPAC Name3-[(4-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)oc(=O)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C15H10ClNO4/c16-11-4-1-9(2-5-11)8-17-12-6-3-10(14(18)19)7-13(12)21-15(17)20/h1-7H,8H2,(H,18,19)
InChIKeySPVCVEBOBQOTCN-UHFFFAOYSA-N
XLogP2.99
TPSA72.44 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 ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82062882
3-(diethylaminomethyl)-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82063191
3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorobenzoyl)-1,3-benzoxazol-2-one
CID 10389998
1-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinoline-6-carboxylic acid
CID 126478672
2-[(6-acetyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzoic acid
CID 94723457
3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid
CID 82062900
2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoic acid;tert-butyl 2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoate
CID 158967710
5-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]furan-2-carboxylic acid
CID 82357412
1-[(4-chlorophenyl)methyl]indole-5-carboxylic acid
CID 63748052
4-[(4-chlorophenyl)methyl]-2-methylfuro[3,2-b]pyrrole-5-carboxylic acid
CID 122176392
3-[(3,4-dichlorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one
CID 79787232
6-(4-chlorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one
CID 10833556

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid (CID 82062852) is 3-[(4-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2c(c1)oc(=O)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is SPVCVEBOBQOTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO4/c16-11-4-1-9(2-5-11)8-17-12-6-3-10(14(18)19)7-13(12)21-15(17)20/h1-7H,8H2,(H,18,19).
What are the key properties of 3-[(4-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid?
3-[(4-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 303.70 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 82062852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).