5-[(2-chloro-4-methylphenoxy)methyl]-1,2-oxazole-4-carboxylic acid

C12H10ClNO4 — CID 112753413

IUPAC5-[(2-chloro-4-methylphenoxy)methyl]-1,2-oxazole-4-carboxylic acid
SMILESCc1ccc(OCc2oncc2C(=O)O)c(Cl)c1
InChIInChI=1S/C12H10ClNO4/c1-7-2-3-10(9(13)4-7)17-6-11-8(12(15)16)5-14-18-11/h2-5H,6H2,1H3,(H,15,16)
InChIKeyASPMNWCWGBSIMQ-UHFFFAOYSA-N
MW267.67 g/mol
LogP2.91
Rot. Bonds4

About 5-[(2-chloro-4-methylphenoxy)methyl]-1,2-oxazole-4-carboxylic acid

5-[(2-chloro-4-methylphenoxy)methyl]-1,2-oxazole-4-carboxylic acid (PubChem CID 112753413) has the molecular formula C12H10ClNO4 and a molecular weight of 267.67 g/mol. Its IUPAC name is 5-[(2-chloro-4-methylphenoxy)methyl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-chloro-4-methylphenoxy)methyl]-1,2-oxazole-4-carboxylic acid
PubChem CID112753413
Molecular FormulaC12H10ClNO4
Molecular Weight267.67 g/mol
Exact Mass267.03
IUPAC Name5-[(2-chloro-4-methylphenoxy)methyl]-1,2-oxazole-4-carboxylic acid
SMILESCc1ccc(OCc2oncc2C(=O)O)c(Cl)c1
InChIInChI=1S/C12H10ClNO4/c1-7-2-3-10(9(13)4-7)17-6-11-8(12(15)16)5-14-18-11/h2-5H,6H2,1H3,(H,15,16)
InChIKeyASPMNWCWGBSIMQ-UHFFFAOYSA-N
XLogP2.91
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chloro-4-methylphenyl)methoxy]-4-methylbenzoic acid
CID 106861515
5-[(3-bromophenoxy)methyl]-1,2-oxazole-4-carboxylic acid
CID 117217446
3-[(2-chloro-4-methylphenoxy)methyl]benzoic acid
CID 62669913
5-[(2-chloro-4-methylphenoxy)methyl]-1,3-thiazol-2-amine
CID 79774879
3-(2-chloro-4-methylphenoxy)pyridazine-4-carboxylic acid
CID 80517004
2-(2-chloro-4-methylphenoxy)ethylcarbamic acid
CID 146277340
methyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate
CID 79622455
3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzoic acid
CID 45293842
4-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid
CID 61379514
4-[(2-chloro-4-methylphenoxy)methyl]pyridine
CID 59391367
2-[(5-bromo-3-pyridinyl)methoxy]-4-methylbenzoic acid
CID 104795963
2-[2-[(2-chloro-4-methylphenoxy)methyl]phenyl]acetohydrazide
CID 115465245

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-methylphenoxy)methyl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-[(2-chloro-4-methylphenoxy)methyl]-1,2-oxazole-4-carboxylic acid (CID 112753413) is 5-[(2-chloro-4-methylphenoxy)methyl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-chloro-4-methylphenoxy)methyl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-[(2-chloro-4-methylphenoxy)methyl]-1,2-oxazole-4-carboxylic acid is Cc1ccc(OCc2oncc2C(=O)O)c(Cl)c1.
What is the InChIKey of 5-[(2-chloro-4-methylphenoxy)methyl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is ASPMNWCWGBSIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO4/c1-7-2-3-10(9(13)4-7)17-6-11-8(12(15)16)5-14-18-11/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 5-[(2-chloro-4-methylphenoxy)methyl]-1,2-oxazole-4-carboxylic acid?
5-[(2-chloro-4-methylphenoxy)methyl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 267.67 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-methylphenoxy)methyl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 112753413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).