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

C12H10FNO4 — CID 82297719

IUPAC2-[(4-fluorophenyl)methyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylic acid
SMILESCc1c(C(=O)O)n(Cc2ccc(F)cc2)oc1=O
InChIInChI=1S/C12H10FNO4/c1-7-10(11(15)16)14(18-12(7)17)6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,15,16)
InChIKeyQEIHHLGKRPDCPC-UHFFFAOYSA-N
MW251.21 g/mol
LogP1.64
Rot. Bonds3

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

2-[(4-fluorophenyl)methyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylic acid (PubChem CID 82297719) has the molecular formula C12H10FNO4 and a molecular weight of 251.21 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylic acid
PubChem CID82297719
Molecular FormulaC12H10FNO4
Molecular Weight251.21 g/mol
Exact Mass251.06
IUPAC Name2-[(4-fluorophenyl)methyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylic acid
SMILESCc1c(C(=O)O)n(Cc2ccc(F)cc2)oc1=O
InChIInChI=1S/C12H10FNO4/c1-7-10(11(15)16)14(18-12(7)17)6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,15,16)
InChIKeyQEIHHLGKRPDCPC-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

5(2H)-Isoxazolone, 2-methyl-3-phenyl-
CID 12355251
2-Tert-butyl-4-fluoro-3-phenyl-1,2-oxazol-5-one
CID 102584210
2-[2-(4-Fluorophenyl)-3,4-dihydroxy-5-methyl-6-oxo-1-pyridinyl]acetic acid
CID 67708820
(Z)-2-amino-3-[amino-[(3-fluorophenyl)methyl]amino]but-2-enoic acid
CID 90330224
1-Ethyl-1-[(2-fluorophenyl)methyl]pyrrol-1-ium-2-carboxylic acid
CID 121436548
(Z)-2-amino-3-[amino-[(2-fluorophenyl)methyl]amino]but-2-enoic acid
CID 144678633
(Z)-2-amino-3-[(3-fluorophenyl)methylamino]but-2-enoic acid
CID 144678637
(Z)-2-amino-3-[amino-[(4-fluorophenyl)methyl]amino]but-2-enoic acid
CID 164051922
(Z)-2-[1-fluoroethenyl(1-phenylethyl)amino]but-2-enoic acid
CID 166990001
(6E,8Z)-1,4-dimethyl-3-phenyl-7-(trifluoromethyl)-5H-1,4-diazonine-2-carboxylic acid
CID 174195942
dimethyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate
CID 134998670
3-(2-Fluorophenyl)-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
CID 82291787

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylic acid (CID 82297719) is 2-[(4-fluorophenyl)methyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylic acid is Cc1c(C(=O)O)n(Cc2ccc(F)cc2)oc1=O.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylic acid?
The InChIKey is QEIHHLGKRPDCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO4/c1-7-10(11(15)16)14(18-12(7)17)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]-4-methyl-5-oxo-1,2-oxazole-3-carboxylic acid?
2-[(4-fluorophenyl)methyl]-4-methyl-5-oxo-1,2-oxazole-3-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]-4-methyl-5-oxo-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 82297719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).