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

C12H10ClNO4 — CID 117422508

IUPAC3-[3-chloro-4-(methoxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESCOCc1ccc(-c2cc(C(=O)O)on2)cc1Cl
InChIInChI=1S/C12H10ClNO4/c1-17-6-8-3-2-7(4-9(8)13)10-5-11(12(15)16)18-14-10/h2-5H,6H2,1H3,(H,15,16)
InChIKeyAGXCYFYQJHZNBM-UHFFFAOYSA-N
MW267.67 g/mol
LogP2.84
Rot. Bonds4

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

3-[3-chloro-4-(methoxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 117422508) has the molecular formula C12H10ClNO4 and a molecular weight of 267.67 g/mol. Its IUPAC name is 3-[3-chloro-4-(methoxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-chloro-4-(methoxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID117422508
Molecular FormulaC12H10ClNO4
Molecular Weight267.67 g/mol
Exact Mass267.03
IUPAC Name3-[3-chloro-4-(methoxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESCOCc1ccc(-c2cc(C(=O)O)on2)cc1Cl
InChIInChI=1S/C12H10ClNO4/c1-17-6-8-3-2-7(4-9(8)13)10-5-11(12(15)16)18-14-10/h2-5H,6H2,1H3,(H,15,16)
InChIKeyAGXCYFYQJHZNBM-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-diethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117364843
3-[3-chloro-4-(2-methylprop-2-enoxy)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117473795
3-[2-methoxy-3-(methoxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117411943
3-(3-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117337507
3-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 115112585
3-(4-methoxy-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 82371581
3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 67517083
3-(2-chloro-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117386929
3-(3-chloro-4-morpholin-4-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117493548
3-[3-chloro-4-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117492610
3-(3,4-difluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 29078560
3-(4-methoxy-3-methylsulfonylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117478784

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(methoxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[3-chloro-4-(methoxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid (CID 117422508) is 3-[3-chloro-4-(methoxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-chloro-4-(methoxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[3-chloro-4-(methoxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid is COCc1ccc(-c2cc(C(=O)O)on2)cc1Cl.
What is the InChIKey of 3-[3-chloro-4-(methoxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is AGXCYFYQJHZNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO4/c1-17-6-8-3-2-7(4-9(8)13)10-5-11(12(15)16)18-14-10/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 3-[3-chloro-4-(methoxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid?
3-[3-chloro-4-(methoxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 267.67 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(methoxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117422508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).