4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-methylbenzoic acid

C18H12Cl2F3NO4 — CID 67217963

IUPAC4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-methylbenzoic acid
SMILESCc1cc(N2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2=O)ccc1C(=O)O
InChIInChI=1S/C18H12Cl2F3NO4/c1-9-4-13(2-3-14(9)15(25)26)24-8-17(18(21,22)23,28-16(24)27)10-5-11(19)7-12(20)6-10/h2-7H,8H2,1H3,(H,25,26)
InChIKeyBUPSEMSMTJFSBQ-UHFFFAOYSA-N
MW434.20 g/mol
LogP5.41
Rot. Bonds3

About 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-methylbenzoic acid

4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-methylbenzoic acid (PubChem CID 67217963) has the molecular formula C18H12Cl2F3NO4 and a molecular weight of 434.20 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-methylbenzoic acid
PubChem CID67217963
Molecular FormulaC18H12Cl2F3NO4
Molecular Weight434.20 g/mol
Exact Mass433.01
IUPAC Name4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-methylbenzoic acid
SMILESCc1cc(N2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2=O)ccc1C(=O)O
InChIInChI=1S/C18H12Cl2F3NO4/c1-9-4-13(2-3-14(9)15(25)26)24-8-17(18(21,22)23,28-16(24)27)10-5-11(19)7-12(20)6-10/h2-7H,8H2,1H3,(H,25,26)
InChIKeyBUPSEMSMTJFSBQ-UHFFFAOYSA-N
XLogP5.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.20
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-methylbenzoic acid with MolForge

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Related Compounds

4-[8-[[4-Chloro-2-cyclopropyl-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 89573420
4-[8-[[2-(2,4-Dichlorophenyl)-4-methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 118963835
4-[8-[[5-Chloro-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 86766062
5-(3,5-Dichlorophenyl)-3-[4-(3-oxopentyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one
CID 58319541
Tert-butyl 3-[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]propanoate
CID 58319555
5-(3,5-Dichlorophenyl)-3-[4-(3-oxobutyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one
CID 58319557
Methyl 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoate
CID 58497948
4-[2-(3,5-Dichloro-phenyl)-2-trifluoromethyl-aziridin-1-yl]-2-methyl-benzoic acid
CID 58497952
5-(3,5-Dichlorophenyl)-3-[3-methyl-4-[2-(thietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one
CID 58498013
5-(3,5-Dichlorophenyl)-3-[3-methyl-4-[2-(3-methylthietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one
CID 58498026
5-(3,5-Dichlorophenyl)-3-[3-methyl-4-[2-(1-oxothietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one
CID 58498041
4-[3-(3,5-Dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzoic acid
CID 66719501

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-methylbenzoic acid (CID 67217963) is 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-methylbenzoic acid is Cc1cc(N2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2=O)ccc1C(=O)O.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-methylbenzoic acid?
The InChIKey is BUPSEMSMTJFSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3NO4/c1-9-4-13(2-3-14(9)15(25)26)24-8-17(18(21,22)23,28-16(24)27)10-5-11(19)7-12(20)6-10/h2-7H,8H2,1H3,(H,25,26).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-methylbenzoic acid?
4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-methylbenzoic acid has a molecular weight of 434.20 g/mol, XLogP of 5.41, 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)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 67217963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).