3-[3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylphenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid

C25H20F2N2O4 — CID 67515366

IUPAC3-[3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylphenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCc1ccc(C2=NOC(C)(C(=O)O)C2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C25H20F2N2O4/c1-14-6-7-16(21-13-25(2,24(31)32)33-29-21)12-18(14)15-8-10-17(11-9-15)28-23(30)22-19(26)4-3-5-20(22)27/h3-12H,13H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyGTGZVCDYYDTCER-UHFFFAOYSA-N
MW450.44 g/mol
LogP5.16
Rot. Bonds5

About 3-[3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylphenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid

3-[3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylphenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 67515366) has the molecular formula C25H20F2N2O4 and a molecular weight of 450.44 g/mol. Its IUPAC name is 3-[3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylphenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylphenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid
PubChem CID67515366
Molecular FormulaC25H20F2N2O4
Molecular Weight450.44 g/mol
Exact Mass450.14
IUPAC Name3-[3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylphenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCc1ccc(C2=NOC(C)(C(=O)O)C2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C25H20F2N2O4/c1-14-6-7-16(21-13-25(2,24(31)32)33-29-21)12-18(14)15-8-10-17(11-9-15)28-23(30)22-19(26)4-3-5-20(22)27/h3-12H,13H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyGTGZVCDYYDTCER-UHFFFAOYSA-N
XLogP5.16
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.44
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylphenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid with MolForge

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Related Compounds

[3-[3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylphenyl]-5-methyl-4H-1,2-oxazol-5-yl] formate
CID 118473087
3-(3,4-difluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 103693713
(5S)-3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 93019883
3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 42882800
2,6-difluoro-N-(3-hydroxy-4-methylphenyl)benzamide
CID 64794940
2,6-difluoro-N-[6-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-pyridinyl]benzamide
CID 24775811
2,6-difluoro-N-(4-methylphenyl)benzamide;ethane
CID 143234800
1-(3-bromo-4-methylphenyl)ethanone;3-(3-bromo-4-methylphenyl)-5-methyl-1H-pyrazole;2,6-difluoro-N-[4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]phenyl]benzamide
CID 161041508
2,6-difluoro-N-[5-[5-(4-hydroxy-5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-methylphenyl]pyrazin-2-yl]benzamide
CID 118473086
2,6-difluoro-N-[4-(6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-7-yl)phenyl]benzamide
CID 87056586
(5R)-5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazole-5-carboxylic acid
CID 95658887
3,5-difluoro-N-[4-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]pyridine-4-carboxamide
CID 58683776

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylphenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylphenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid (CID 67515366) is 3-[3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylphenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylphenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylphenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid is Cc1ccc(C2=NOC(C)(C(=O)O)C2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1.
What is the InChIKey of 3-[3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylphenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is GTGZVCDYYDTCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O4/c1-14-6-7-16(21-13-25(2,24(31)32)33-29-21)12-18(14)15-8-10-17(11-9-15)28-23(30)22-19(26)4-3-5-20(22)27/h3-12H,13H2,1-2H3,(H,28,30)(H,31,32).
What are the key properties of 3-[3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylphenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
3-[3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylphenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 450.44 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylphenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 67515366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).