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

C18H11Cl2F3INO3 — CID 66784413

IUPACmethyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-iodobenzoate
SMILESCOC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1I
InChIInChI=1S/C18H11Cl2F3INO3/c1-27-16(26)13-3-2-9(4-14(13)24)15-8-17(28-25-15,18(21,22)23)10-5-11(19)7-12(20)6-10/h2-7H,8H2,1H3
InChIKeyNDKPLFVHLALQJB-UHFFFAOYSA-N
MW544.09 g/mol
LogP5.97
Rot. Bonds3

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

methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-iodobenzoate (PubChem CID 66784413) has the molecular formula C18H11Cl2F3INO3 and a molecular weight of 544.09 g/mol. Its IUPAC name is methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-iodobenzoate.

Molecular Properties

Compound Namemethyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-iodobenzoate
PubChem CID66784413
Molecular FormulaC18H11Cl2F3INO3
Molecular Weight544.09 g/mol
Exact Mass542.91
IUPAC Namemethyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-iodobenzoate
SMILESCOC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1I
InChIInChI=1S/C18H11Cl2F3INO3/c1-27-16(26)13-3-2-9(4-14(13)24)15-8-17(28-25-15,18(21,22)23)10-5-11(19)7-12(20)6-10/h2-7H,8H2,1H3
InChIKeyNDKPLFVHLALQJB-UHFFFAOYSA-N
XLogP5.97
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.09
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-iodobenzoate 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 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-iodobenzoate?
The IUPAC name of methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-iodobenzoate (CID 66784413) is methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-iodobenzoate.
What is the SMILES notation for methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-iodobenzoate?
The canonical SMILES for methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-iodobenzoate is COC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1I.
What is the InChIKey of methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-iodobenzoate?
The InChIKey is NDKPLFVHLALQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F3INO3/c1-27-16(26)13-3-2-9(4-14(13)24)15-8-17(28-25-15,18(21,22)23)10-5-11(19)7-12(20)6-10/h2-7H,8H2,1H3.
What are the key properties of methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-iodobenzoate?
methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-iodobenzoate has a molecular weight of 544.09 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-iodobenzoate is sourced from PubChem (CID 66784413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).