ethyl 4,5-bis(3-chloro-4-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate

C24H17Cl2F6NO2 — CID 135029724

IUPACethyl 4,5-bis(3-chloro-4-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(C(F)(F)F)c(-c2ccc(C)c(Cl)c2)c(-c2ccc(C)c(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C24H17Cl2F6NO2/c1-4-35-22(34)20-19(23(27,28)29)17(13-7-5-11(2)15(25)9-13)18(21(33-20)24(30,31)32)14-8-6-12(3)16(26)10-14/h5-10H,4H2,1-3H3
InChIKeyJEFWWPFRRTXYRX-UHFFFAOYSA-N
MW536.30 g/mol
LogP8.55
Rot. Bonds4

About ethyl 4,5-bis(3-chloro-4-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate

ethyl 4,5-bis(3-chloro-4-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 135029724) has the molecular formula C24H17Cl2F6NO2 and a molecular weight of 536.30 g/mol. Its IUPAC name is ethyl 4,5-bis(3-chloro-4-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-bis(3-chloro-4-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate
PubChem CID135029724
Molecular FormulaC24H17Cl2F6NO2
Molecular Weight536.30 g/mol
Exact Mass535.05
IUPAC Nameethyl 4,5-bis(3-chloro-4-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(C(F)(F)F)c(-c2ccc(C)c(Cl)c2)c(-c2ccc(C)c(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C24H17Cl2F6NO2/c1-4-35-22(34)20-19(23(27,28)29)17(13-7-5-11(2)15(25)9-13)18(21(33-20)24(30,31)32)14-8-6-12(3)16(26)10-14/h5-10H,4H2,1-3H3
InChIKeyJEFWWPFRRTXYRX-UHFFFAOYSA-N
XLogP8.55
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.30
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4,5-bis(3-chloro-4-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-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 ethyl 4,5-bis(3-chloro-4-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 4,5-bis(3-chloro-4-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate (CID 135029724) is ethyl 4,5-bis(3-chloro-4-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4,5-bis(3-chloro-4-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 4,5-bis(3-chloro-4-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate is CCOC(=O)c1nc(C(F)(F)F)c(-c2ccc(C)c(Cl)c2)c(-c2ccc(C)c(Cl)c2)c1C(F)(F)F.
What is the InChIKey of ethyl 4,5-bis(3-chloro-4-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is JEFWWPFRRTXYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2F6NO2/c1-4-35-22(34)20-19(23(27,28)29)17(13-7-5-11(2)15(25)9-13)18(21(33-20)24(30,31)32)14-8-6-12(3)16(26)10-14/h5-10H,4H2,1-3H3.
What are the key properties of ethyl 4,5-bis(3-chloro-4-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate?
ethyl 4,5-bis(3-chloro-4-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 536.30 g/mol, XLogP of 8.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-bis(3-chloro-4-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 135029724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).