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

C20H14Cl2F3NO3 — CID 67004102

IUPAC4-[5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid
SMILESCC=C1C(c2ccc(C(=O)O)c(C)c2)=NOC1(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C20H14Cl2F3NO3/c1-3-16-17(11-4-5-15(18(27)28)10(2)6-11)26-29-19(16,20(23,24)25)12-7-13(21)9-14(22)8-12/h3-9H,1-2H3,(H,27,28)
InChIKeyUSRRMNYOBILVAV-UHFFFAOYSA-N
MW444.24 g/mol
LogP6.14
Rot. Bonds3

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

4-[5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid (PubChem CID 67004102) has the molecular formula C20H14Cl2F3NO3 and a molecular weight of 444.24 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid
PubChem CID67004102
Molecular FormulaC20H14Cl2F3NO3
Molecular Weight444.24 g/mol
Exact Mass443.03
IUPAC Name4-[5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid
SMILESCC=C1C(c2ccc(C(=O)O)c(C)c2)=NOC1(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C20H14Cl2F3NO3/c1-3-16-17(11-4-5-15(18(27)28)10(2)6-11)26-29-19(16,20(23,24)25)12-7-13(21)9-14(22)8-12/h3-9H,1-2H3,(H,27,28)
InChIKeyUSRRMNYOBILVAV-UHFFFAOYSA-N
XLogP6.14
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.24
LogP ≤ 56.14
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)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid (CID 67004102) is 4-[5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid is CC=C1C(c2ccc(C(=O)O)c(C)c2)=NOC1(c1cc(Cl)cc(Cl)c1)C(F)(F)F.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid?
The InChIKey is USRRMNYOBILVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F3NO3/c1-3-16-17(11-4-5-15(18(27)28)10(2)6-11)26-29-19(16,20(23,24)25)12-7-13(21)9-14(22)8-12/h3-9H,1-2H3,(H,27,28).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid?
4-[5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid has a molecular weight of 444.24 g/mol, XLogP of 6.14, 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-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 67004102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).