methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]pyridine-3-carboxylate

C18H12Cl2F3NO3 — CID 67375724

IUPACmethyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2)nc1
InChIInChI=1S/C18H12Cl2F3NO3/c1-26-16(25)10-2-3-15(24-8-10)11-7-17(27-9-11,18(21,22)23)12-4-13(19)6-14(20)5-12/h2-8H,9H2,1H3
InChIKeyYUYRRKMTUAMYFB-UHFFFAOYSA-N
MW418.20 g/mol
LogP5.05
Rot. Bonds3

About methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]pyridine-3-carboxylate

methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]pyridine-3-carboxylate (PubChem CID 67375724) has the molecular formula C18H12Cl2F3NO3 and a molecular weight of 418.20 g/mol. Its IUPAC name is methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]pyridine-3-carboxylate
PubChem CID67375724
Molecular FormulaC18H12Cl2F3NO3
Molecular Weight418.20 g/mol
Exact Mass417.01
IUPAC Namemethyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2)nc1
InChIInChI=1S/C18H12Cl2F3NO3/c1-26-16(25)10-2-3-15(24-8-10)11-7-17(27-9-11,18(21,22)23)12-4-13(19)6-14(20)5-12/h2-8H,9H2,1H3
InChIKeyYUYRRKMTUAMYFB-UHFFFAOYSA-N
XLogP5.05
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.20
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]pyridine-3-carboxylate 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 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]pyridine-3-carboxylate (CID 67375724) is methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]pyridine-3-carboxylate is COC(=O)c1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2)nc1.
What is the InChIKey of methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]pyridine-3-carboxylate?
The InChIKey is YUYRRKMTUAMYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3NO3/c1-26-16(25)10-2-3-15(24-8-10)11-7-17(27-9-11,18(21,22)23)12-4-13(19)6-14(20)5-12/h2-8H,9H2,1H3.
What are the key properties of methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]pyridine-3-carboxylate?
methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]pyridine-3-carboxylate has a molecular weight of 418.20 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67375724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).