3-[3-chloro-4-(2-methylprop-2-enoxy)phenyl]-1,2-oxazole-5-carboxylic acid

C14H12ClNO4 — CID 117473795

IUPAC3-[3-chloro-4-(2-methylprop-2-enoxy)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESC=C(C)COc1ccc(-c2cc(C(=O)O)on2)cc1Cl
InChIInChI=1S/C14H12ClNO4/c1-8(2)7-19-12-4-3-9(5-10(12)15)11-6-13(14(17)18)20-16-11/h3-6H,1,7H2,2H3,(H,17,18)
InChIKeyFRPYCNHANMNPGM-UHFFFAOYSA-N
MW293.71 g/mol
LogP3.65
Rot. Bonds5

About 3-[3-chloro-4-(2-methylprop-2-enoxy)phenyl]-1,2-oxazole-5-carboxylic acid

3-[3-chloro-4-(2-methylprop-2-enoxy)phenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 117473795) has the molecular formula C14H12ClNO4 and a molecular weight of 293.71 g/mol. Its IUPAC name is 3-[3-chloro-4-(2-methylprop-2-enoxy)phenyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-chloro-4-(2-methylprop-2-enoxy)phenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID117473795
Molecular FormulaC14H12ClNO4
Molecular Weight293.71 g/mol
Exact Mass293.05
IUPAC Name3-[3-chloro-4-(2-methylprop-2-enoxy)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESC=C(C)COc1ccc(-c2cc(C(=O)O)on2)cc1Cl
InChIInChI=1S/C14H12ClNO4/c1-8(2)7-19-12-4-3-9(5-10(12)15)11-6-13(14(17)18)20-16-11/h3-6H,1,7H2,2H3,(H,17,18)
InChIKeyFRPYCNHANMNPGM-UHFFFAOYSA-N
XLogP3.65
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[3-chloro-4-(methoxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117422508
3-(4-methoxy-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 82371581
4-[3-chloro-4-(2-methylprop-2-enoxy)phenyl]-1,2-oxazol-5-amine
CID 117416149
3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 67517083
3-(3-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117337507
3-(3-chloro-4-morpholin-4-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117493548
3-(4-methoxy-3-methylsulfonylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117478784
3-(3,4-difluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 29078560
3-(2-chloro-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117386929
3-(6-chloro-2-fluoro-3-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117431788
3-(3-chloro-4-phenylmethoxyphenyl)-1,2-oxazol-5-amine
CID 3829147
5-bromo-2-(2-methylprop-2-enoxy)benzoic acid
CID 103604045

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(2-methylprop-2-enoxy)phenyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[3-chloro-4-(2-methylprop-2-enoxy)phenyl]-1,2-oxazole-5-carboxylic acid (CID 117473795) is 3-[3-chloro-4-(2-methylprop-2-enoxy)phenyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-chloro-4-(2-methylprop-2-enoxy)phenyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[3-chloro-4-(2-methylprop-2-enoxy)phenyl]-1,2-oxazole-5-carboxylic acid is C=C(C)COc1ccc(-c2cc(C(=O)O)on2)cc1Cl.
What is the InChIKey of 3-[3-chloro-4-(2-methylprop-2-enoxy)phenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is FRPYCNHANMNPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4/c1-8(2)7-19-12-4-3-9(5-10(12)15)11-6-13(14(17)18)20-16-11/h3-6H,1,7H2,2H3,(H,17,18).
What are the key properties of 3-[3-chloro-4-(2-methylprop-2-enoxy)phenyl]-1,2-oxazole-5-carboxylic acid?
3-[3-chloro-4-(2-methylprop-2-enoxy)phenyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 293.71 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(2-methylprop-2-enoxy)phenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117473795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).