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

C19H15Cl2F2NO3 — CID 58338617

IUPACmethyl 4-[5-(3,5-dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(C2=NOC(C)(c3cc(Cl)cc(Cl)c3)C2(F)F)cc1C
InChIInChI=1S/C19H15Cl2F2NO3/c1-10-6-11(4-5-15(10)17(25)26-3)16-19(22,23)18(2,27-24-16)12-7-13(20)9-14(21)8-12/h4-9H,1-3H3
InChIKeySZWRNEFFIZGYHR-UHFFFAOYSA-N
MW414.24 g/mol
LogP5.37
Rot. Bonds3

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

methyl 4-[5-(3,5-dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoate (PubChem CID 58338617) has the molecular formula C19H15Cl2F2NO3 and a molecular weight of 414.24 g/mol. Its IUPAC name is methyl 4-[5-(3,5-dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[5-(3,5-dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoate
PubChem CID58338617
Molecular FormulaC19H15Cl2F2NO3
Molecular Weight414.24 g/mol
Exact Mass413.04
IUPAC Namemethyl 4-[5-(3,5-dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(C2=NOC(C)(c3cc(Cl)cc(Cl)c3)C2(F)F)cc1C
InChIInChI=1S/C19H15Cl2F2NO3/c1-10-6-11(4-5-15(10)17(25)26-3)16-19(22,23)18(2,27-24-16)12-7-13(20)9-14(21)8-12/h4-9H,1-3H3
InChIKeySZWRNEFFIZGYHR-UHFFFAOYSA-N
XLogP5.37
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.24
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[5-(3,5-dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoate 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
methyl (S)-4-(3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl)-2-methylbenzoate
CID 118988136
Methyl 2-[5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoate
CID 12789644
3-(4-Acetoxymethyl-3-fluorophenyl)-5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazole
CID 23159825
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
(2,4-Dichloro-3-ethylbenzenecarboximidoyl) 2-(trifluoromethyl)benzoate
CID 54202721
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
4-[(R)-3-Cyano-3-(3,5-dichloro-phenyl)-4,4,4-trifluoro-butyryl]-2-methyl-benzoic acid tert-butyl ester
CID 54761741

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(3,5-dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoate?
The IUPAC name of methyl 4-[5-(3,5-dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoate (CID 58338617) is methyl 4-[5-(3,5-dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 4-[5-(3,5-dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoate?
The canonical SMILES for methyl 4-[5-(3,5-dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoate is COC(=O)c1ccc(C2=NOC(C)(c3cc(Cl)cc(Cl)c3)C2(F)F)cc1C.
What is the InChIKey of methyl 4-[5-(3,5-dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoate?
The InChIKey is SZWRNEFFIZGYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2F2NO3/c1-10-6-11(4-5-15(10)17(25)26-3)16-19(22,23)18(2,27-24-16)12-7-13(20)9-14(21)8-12/h4-9H,1-3H3.
What are the key properties of methyl 4-[5-(3,5-dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoate?
methyl 4-[5-(3,5-dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoate has a molecular weight of 414.24 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(3,5-dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoate is sourced from PubChem (CID 58338617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).