2-[(4-fluorophenyl)methyl]-3-methyl-5-oxo-1,2-oxazole-4-carboxylic acid

C12H10FNO4 — CID 82297718

IUPAC2-[(4-fluorophenyl)methyl]-3-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
SMILESCc1c(C(=O)O)c(=O)on1Cc1ccc(F)cc1
InChIInChI=1S/C12H10FNO4/c1-7-10(11(15)16)12(17)18-14(7)6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,15,16)
InChIKeyMUMBVCCBXKRSHV-UHFFFAOYSA-N
MW251.21 g/mol
LogP1.64
Rot. Bonds3

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

2-[(4-fluorophenyl)methyl]-3-methyl-5-oxo-1,2-oxazole-4-carboxylic acid (PubChem CID 82297718) has the molecular formula C12H10FNO4 and a molecular weight of 251.21 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3-methyl-5-oxo-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-3-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
PubChem CID82297718
Molecular FormulaC12H10FNO4
Molecular Weight251.21 g/mol
Exact Mass251.06
IUPAC Name2-[(4-fluorophenyl)methyl]-3-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
SMILESCc1c(C(=O)O)c(=O)on1Cc1ccc(F)cc1
InChIInChI=1S/C12H10FNO4/c1-7-10(11(15)16)12(17)18-14(7)6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,15,16)
InChIKeyMUMBVCCBXKRSHV-UHFFFAOYSA-N
XLogP1.64
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Isoxazolecarboxaldehyde, 2,5-dihydro-2-methyl-5-oxo-3-phenyl-
CID 92555
2-Tert-butyl-4-fluoro-3-phenyl-1,2-oxazol-5-one
CID 102584210
2-(4-Fluorophenyl)-1,6-dimethyl-4-oxopyridine-3-carboxylic acid
CID 14075298
1-Ethyl-2-(4-fluorophenyl)-6-methyl-4-oxopyridine-3-carboxylic acid
CID 14075299
2-(3-Fluorophenyl)-1,6-dimethyl-4-oxopyridine-3-carboxylic acid
CID 14075308
1-Ethyl-2-(3-fluorophenyl)-6-methyl-4-oxopyridine-3-carboxylic acid
CID 14075309
6-(4-Fluorophenyl)-1,2-dimethyl-4-oxopyridine-3-carboxylic acid
CID 14075326
6-(4-Fluorophenyl)-4-oxo-1,2-dipropylpyridine-3-carboxylic acid
CID 22159927
6-(3-Fluorophenyl)-1,2-dimethyl-4-oxopyridine-3-carboxylic acid
CID 22159964
1-[(3,4-Difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid
CID 58567521
1,5-Dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylic acid
CID 58567667
1-[(4-Fluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid
CID 67476060

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-3-methyl-5-oxo-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-3-methyl-5-oxo-1,2-oxazole-4-carboxylic acid (CID 82297718) is 2-[(4-fluorophenyl)methyl]-3-methyl-5-oxo-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3-methyl-5-oxo-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3-methyl-5-oxo-1,2-oxazole-4-carboxylic acid is Cc1c(C(=O)O)c(=O)on1Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3-methyl-5-oxo-1,2-oxazole-4-carboxylic acid?
The InChIKey is MUMBVCCBXKRSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO4/c1-7-10(11(15)16)12(17)18-14(7)6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 2-[(4-fluorophenyl)methyl]-3-methyl-5-oxo-1,2-oxazole-4-carboxylic acid?
2-[(4-fluorophenyl)methyl]-3-methyl-5-oxo-1,2-oxazole-4-carboxylic acid has a molecular weight of 251.21 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-3-methyl-5-oxo-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 82297718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).