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

C19H16Cl2F3NO3 — CID 66665000

IUPAC4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoic acid
SMILESCc1cc(C2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2C)ccc1C(=O)O
InChIInChI=1S/C19H16Cl2F3NO3/c1-10-5-11(3-4-15(10)17(26)27)16-9-18(19(22,23)24,28-25(16)2)12-6-13(20)8-14(21)7-12/h3-8,16H,9H2,1-2H3,(H,26,27)
InChIKeyRQVSXEGJGIDCFQ-UHFFFAOYSA-N
MW434.24 g/mol
LogP5.77
Rot. Bonds3

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

4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoic acid (PubChem CID 66665000) has the molecular formula C19H16Cl2F3NO3 and a molecular weight of 434.24 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoic acid
PubChem CID66665000
Molecular FormulaC19H16Cl2F3NO3
Molecular Weight434.24 g/mol
Exact Mass433.05
IUPAC Name4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoic acid
SMILESCc1cc(C2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2C)ccc1C(=O)O
InChIInChI=1S/C19H16Cl2F3NO3/c1-10-5-11(3-4-15(10)17(26)27)16-9-18(19(22,23)24,28-25(16)2)12-6-13(20)8-14(21)7-12/h3-8,16H,9H2,1-2H3,(H,26,27)
InChIKeyRQVSXEGJGIDCFQ-UHFFFAOYSA-N
XLogP5.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.24
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoate
CID 66664799
N-butan-2-yl-4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzamide
CID 46917463
4-[2-(6-bromo-2-pyridinyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoic acid
CID 123750710
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;hydrochloride
CID 87260577
5-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid
CID 87554096
4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid
CID 67246928
methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 59563501
5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(1-oxothietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one
CID 58498041
ethane;methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 143943224
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 25217250
[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 118053499
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-hydroxy-1-methylpyrazolidin-4-yl)-2-methylbenzamide
CID 123257564

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoic acid (CID 66665000) is 4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoic acid is Cc1cc(C2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2C)ccc1C(=O)O.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoic acid?
The InChIKey is RQVSXEGJGIDCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F3NO3/c1-10-5-11(3-4-15(10)17(26)27)16-9-18(19(22,23)24,28-25(16)2)12-6-13(20)8-14(21)7-12/h3-8,16H,9H2,1-2H3,(H,26,27).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoic acid?
4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoic acid has a molecular weight of 434.24 g/mol, XLogP of 5.77, 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-methyl-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 66665000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).