methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

C16H14ClFN2O2 — CID 11558794

IUPACmethyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIInChI=1S/C16H14ClFN2O2/c1-8-12(7-19)15(11-5-4-10(18)6-13(11)17)14(9(2)20-8)16(21)22-3/h4-6,15,20H,1-3H3
InChIKeyHIBGPRWWCKCJIN-UHFFFAOYSA-N
MW320.75 g/mol
LogP3.41
Rot. Bonds2

About methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 11558794) has the molecular formula C16H14ClFN2O2 and a molecular weight of 320.75 g/mol. Its IUPAC name is methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID11558794
Molecular FormulaC16H14ClFN2O2
Molecular Weight320.75 g/mol
Exact Mass320.07
IUPAC Namemethyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIInChI=1S/C16H14ClFN2O2/c1-8-12(7-19)15(11-5-4-10(18)6-13(11)17)14(9(2)20-8)16(21)22-3/h4-6,15,20H,1-3H3
InChIKeyHIBGPRWWCKCJIN-UHFFFAOYSA-N
XLogP3.41
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.75
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 11558794) is methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=C(C#N)C1c1ccc(F)cc1Cl.
What is the InChIKey of methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is HIBGPRWWCKCJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O2/c1-8-12(7-19)15(11-5-4-10(18)6-13(11)17)14(9(2)20-8)16(21)22-3/h4-6,15,20H,1-3H3.
What are the key properties of methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 320.75 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 11558794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).