4-[5-(3,5-dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoic acid

C18H13Cl2F2NO3 — CID 58338624

IUPAC4-[5-(3,5-dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoic acid
SMILESCc1cc(C2=NOC(C)(c3cc(Cl)cc(Cl)c3)C2(F)F)ccc1C(=O)O
InChIInChI=1S/C18H13Cl2F2NO3/c1-9-5-10(3-4-14(9)16(24)25)15-18(21,22)17(2,26-23-15)11-6-12(19)8-13(20)7-11/h3-8H,1-2H3,(H,24,25)
InChIKeyLOFBKIYSTRCALN-UHFFFAOYSA-N
MW400.21 g/mol
LogP5.29
Rot. Bonds3

About 4-[5-(3,5-dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoic acid

4-[5-(3,5-dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoic acid (PubChem CID 58338624) has the molecular formula C18H13Cl2F2NO3 and a molecular weight of 400.21 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoic acid
PubChem CID58338624
Molecular FormulaC18H13Cl2F2NO3
Molecular Weight400.21 g/mol
Exact Mass399.02
IUPAC Name4-[5-(3,5-dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoic acid
SMILESCc1cc(C2=NOC(C)(c3cc(Cl)cc(Cl)c3)C2(F)F)ccc1C(=O)O
InChIInChI=1S/C18H13Cl2F2NO3/c1-9-5-10(3-4-14(9)16(24)25)15-18(21,22)17(2,26-23-15)11-6-12(19)8-13(20)7-11/h3-8H,1-2H3,(H,24,25)
InChIKeyLOFBKIYSTRCALN-UHFFFAOYSA-N
XLogP5.29
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.21
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[5-(3,5-dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoic acid with MolForge

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Related Compounds

4-(5-(3,5-Dichlorophenyl)-5-(tri fluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoic acid
CID 23159811
methyl (S)-4-(5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoate
CID 118988107
4-[5-(3,5-Dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]benzoic acid
CID 25157378
4-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]benzoic acid
CID 25157380
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]-2-benzofuran-1(3H)-one
CID 44203764
1-{4-[5-(3,5-Dichloro-phenyl)-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl]-2-methyl-phenyl}-3-methyl-butan-1-one
CID 53345776
4-[5-(3,5-Dichloro-phenyl)-2-methyl-5-trifluoromethyl-2,5-dihydro-isoxazol-3-yl]-2-methyl-benzoic acid
CID 53371506
4-[(R)-4-(3,5-dichloro-phenyl)-4-trifluoromethyl-4,5-dihydro-3H-pyrrol-2-yl]-2-methyl-benzoic acid tert-butyl ester
CID 54761740
1-[4-[5-[chloro(difluoro)methyl]-5-(3,5-dichlorophenyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4,4-dimethoxybutan-1-one
CID 58182761
Methyl 2-[(acetyloxy)methyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-isoxazol-3-yl]benzoate
CID 58200068
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]-2,3-dihydro-1H-inden-1-one
CID 58200112
6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]-3,4-dihydronaphthalen-1(2H)-one
CID 58200147

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoic acid (CID 58338624) is 4-[5-(3,5-dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoic acid is Cc1cc(C2=NOC(C)(c3cc(Cl)cc(Cl)c3)C2(F)F)ccc1C(=O)O.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoic acid?
The InChIKey is LOFBKIYSTRCALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F2NO3/c1-9-5-10(3-4-14(9)16(24)25)15-18(21,22)17(2,26-23-15)11-6-12(19)8-13(20)7-11/h3-8H,1-2H3,(H,24,25).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoic acid?
4-[5-(3,5-dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoic acid has a molecular weight of 400.21 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 58338624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).