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

C18H12Cl2F3NO3 — CID 23159811

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)O
InChIInChI=1S/C18H12Cl2F3NO3/c1-9-4-10(2-3-14(9)16(25)26)15-8-17(27-24-15,18(21,22)23)11-5-12(19)7-13(20)6-11/h2-7H,8H2,1H3,(H,25,26)
InChIKeyKBWVSPGZOPXKRR-UHFFFAOYSA-N
MW418.20 g/mol
LogP5.58
Rot. Bonds3

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

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid (PubChem CID 23159811) has the molecular formula C18H12Cl2F3NO3 and a molecular weight of 418.20 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid
PubChem CID23159811
Molecular FormulaC18H12Cl2F3NO3
Molecular Weight418.20 g/mol
Exact Mass417.01
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)O
InChIInChI=1S/C18H12Cl2F3NO3/c1-9-4-10(2-3-14(9)16(25)26)15-8-17(27-24-15,18(21,22)23)11-5-12(19)7-13(20)6-11/h2-7H,8H2,1H3,(H,25,26)
InChIKeyKBWVSPGZOPXKRR-UHFFFAOYSA-N
XLogP5.58
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.20
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid (CID 23159811) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)O.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid?
The InChIKey is KBWVSPGZOPXKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3NO3/c1-9-4-10(2-3-14(9)16(25)26)15-8-17(27-24-15,18(21,22)23)11-5-12(19)7-13(20)6-11/h2-7H,8H2,1H3,(H,25,26).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid has a molecular weight of 418.20 g/mol, XLogP of 5.58, 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)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 23159811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).