5-[2-(difluoromethoxy)phenyl]-3-methyl-1,2-oxazole-4-carboxylic acid

C12H9F2NO4 — CID 175455308

IUPAC5-[2-(difluoromethoxy)phenyl]-3-methyl-1,2-oxazole-4-carboxylic acid
SMILESCc1noc(-c2ccccc2OC(F)F)c1C(=O)O
InChIInChI=1S/C12H9F2NO4/c1-6-9(11(16)17)10(19-15-6)7-4-2-3-5-8(7)18-12(13)14/h2-5,12H,1H3,(H,16,17)
InChIKeyNVZRQPOJGVRVIW-UHFFFAOYSA-N
MW269.20 g/mol
LogP2.95
Rot. Bonds4

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

5-[2-(difluoromethoxy)phenyl]-3-methyl-1,2-oxazole-4-carboxylic acid (PubChem CID 175455308) has the molecular formula C12H9F2NO4 and a molecular weight of 269.20 g/mol. Its IUPAC name is 5-[2-(difluoromethoxy)phenyl]-3-methyl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-(difluoromethoxy)phenyl]-3-methyl-1,2-oxazole-4-carboxylic acid
PubChem CID175455308
Molecular FormulaC12H9F2NO4
Molecular Weight269.20 g/mol
Exact Mass269.05
IUPAC Name5-[2-(difluoromethoxy)phenyl]-3-methyl-1,2-oxazole-4-carboxylic acid
SMILESCc1noc(-c2ccccc2OC(F)F)c1C(=O)O
InChIInChI=1S/C12H9F2NO4/c1-6-9(11(16)17)10(19-15-6)7-4-2-3-5-8(7)18-12(13)14/h2-5,12H,1H3,(H,16,17)
InChIKeyNVZRQPOJGVRVIW-UHFFFAOYSA-N
XLogP2.95
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.20
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(difluoromethoxy)phenyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
CID 175455143
5-[5-(difluoromethoxy)-2-pyridinyl]-3-methyl-1,2-oxazole-4-carboxylic acid
CID 171363837
2-[2-(difluoromethoxy)phenyl]-5-methyl-1,3-oxazole-4-carboxylic acid
CID 62233000
5-(2-methoxyphenyl)-3-methyl-N-(1-phenylethyl)-1,2-oxazole-4-carboxamide
CID 46096857
3-[2-(difluoromethoxy)phenyl]-N,N-dimethyl-1,2-oxazole-5-carboxamide
CID 10779238
5-(4,5-dimethoxy-2-methylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid
CID 98020637
2-[2-(difluoromethoxy)phenyl]-6,7-dimethylquinoline-4-carboxylic acid
CID 18073533
3-[5-(2-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]propanoic acid
CID 82302130
5-(3,4-difluorophenyl)-3-methyl-1,2-oxazole-4-carboxylic acid
CID 82477044
5-(4-bromocyclohexa-1,3-dien-1-yl)-3-methyl-1,2-oxazole-4-carboxylic acid
CID 123398675
2-[2-(difluoromethoxy)phenyl]-1,3-dimethylbenzene
CID 151061360
6-[(5S,10bS)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
CID 100822957

Frequently Asked Questions

What is the IUPAC name of 5-[2-(difluoromethoxy)phenyl]-3-methyl-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-[2-(difluoromethoxy)phenyl]-3-methyl-1,2-oxazole-4-carboxylic acid (CID 175455308) is 5-[2-(difluoromethoxy)phenyl]-3-methyl-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-(difluoromethoxy)phenyl]-3-methyl-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-[2-(difluoromethoxy)phenyl]-3-methyl-1,2-oxazole-4-carboxylic acid is Cc1noc(-c2ccccc2OC(F)F)c1C(=O)O.
What is the InChIKey of 5-[2-(difluoromethoxy)phenyl]-3-methyl-1,2-oxazole-4-carboxylic acid?
The InChIKey is NVZRQPOJGVRVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO4/c1-6-9(11(16)17)10(19-15-6)7-4-2-3-5-8(7)18-12(13)14/h2-5,12H,1H3,(H,16,17).
What are the key properties of 5-[2-(difluoromethoxy)phenyl]-3-methyl-1,2-oxazole-4-carboxylic acid?
5-[2-(difluoromethoxy)phenyl]-3-methyl-1,2-oxazole-4-carboxylic acid has a molecular weight of 269.20 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(difluoromethoxy)phenyl]-3-methyl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 175455308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).