methyl 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate

C18H11Cl3F3NO3 — CID 86658525

IUPACmethyl 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C18H11Cl3F3NO3/c1-27-16(26)13-3-2-9(4-14(13)21)15-8-17(28-25-15,18(22,23)24)10-5-11(19)7-12(20)6-10/h2-7H,8H2,1H3
InChIKeyOKSYAYIPUXEOAW-UHFFFAOYSA-N
MW452.64 g/mol
LogP6.02
Rot. Bonds3

About methyl 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate

methyl 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate (PubChem CID 86658525) has the molecular formula C18H11Cl3F3NO3 and a molecular weight of 452.64 g/mol. Its IUPAC name is methyl 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate
PubChem CID86658525
Molecular FormulaC18H11Cl3F3NO3
Molecular Weight452.64 g/mol
Exact Mass450.98
IUPAC Namemethyl 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C18H11Cl3F3NO3/c1-27-16(26)13-3-2-9(4-14(13)21)15-8-17(28-25-15,18(22,23)24)10-5-11(19)7-12(20)6-10/h2-7H,8H2,1H3
InChIKeyOKSYAYIPUXEOAW-UHFFFAOYSA-N
XLogP6.02
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate?
The IUPAC name of methyl 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate (CID 86658525) is methyl 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate?
The canonical SMILES for methyl 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate is COC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate?
The InChIKey is OKSYAYIPUXEOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl3F3NO3/c1-27-16(26)13-3-2-9(4-14(13)21)15-8-17(28-25-15,18(22,23)24)10-5-11(19)7-12(20)6-10/h2-7H,8H2,1H3.
What are the key properties of methyl 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate?
methyl 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate has a molecular weight of 452.64 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate is sourced from PubChem (CID 86658525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).