methyl 5-cyano-4-(2,4-dichlorophenyl)-2-(2-fluorophenyl)-1,4-dihydropyridine-3-carboxylate

C20H13Cl2FN2O2 — CID 141147968

IUPACmethyl 5-cyano-4-(2,4-dichlorophenyl)-2-(2-fluorophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2F)NC=C(C#N)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H13Cl2FN2O2/c1-27-20(26)18-17(13-7-6-12(21)8-15(13)22)11(9-24)10-25-19(18)14-4-2-3-5-16(14)23/h2-8,10,17,25H,1H3
InChIKeyOOYHFKRNALXKHT-UHFFFAOYSA-N
MW403.24 g/mol
LogP4.81
Rot. Bonds3

About methyl 5-cyano-4-(2,4-dichlorophenyl)-2-(2-fluorophenyl)-1,4-dihydropyridine-3-carboxylate

methyl 5-cyano-4-(2,4-dichlorophenyl)-2-(2-fluorophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 141147968) has the molecular formula C20H13Cl2FN2O2 and a molecular weight of 403.24 g/mol. Its IUPAC name is methyl 5-cyano-4-(2,4-dichlorophenyl)-2-(2-fluorophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-4-(2,4-dichlorophenyl)-2-(2-fluorophenyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID141147968
Molecular FormulaC20H13Cl2FN2O2
Molecular Weight403.24 g/mol
Exact Mass402.03
IUPAC Namemethyl 5-cyano-4-(2,4-dichlorophenyl)-2-(2-fluorophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2F)NC=C(C#N)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H13Cl2FN2O2/c1-27-20(26)18-17(13-7-6-12(21)8-15(13)22)11(9-24)10-25-19(18)14-4-2-3-5-16(14)23/h2-8,10,17,25H,1H3
InChIKeyOOYHFKRNALXKHT-UHFFFAOYSA-N
XLogP4.81
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.24
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 4-(2,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 982608
methyl 2-(2,4-dichlorophenyl)-6-fluorobenzoate
CID 119010018
methyl (4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 7123408
(4S)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 1489129
methyl 4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 44576540
methyl 2-fluoro-6-(2,3,4,5,6-pentachlorophenyl)benzoate
CID 134635064
methyl 2-amino-4-(2,4-dichlorophenyl)-4H-benzo[h]chromene-3-carboxylate
CID 3725314
methyl 2-chloro-4-(2-fluorophenyl)benzoate
CID 75488279
methyl 4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103203
methyl 4-(2,4-dichlorophenyl)-6-(ethoxymethyl)-2-(3-fluoro-2-pyridinyl)-1,4-dihydropyrimidine-5-carboxylate
CID 142084886
methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 11717556
dimethyl 6-amino-5-cyano-1-(2,4-dichloro-6-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642746

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-4-(2,4-dichlorophenyl)-2-(2-fluorophenyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-4-(2,4-dichlorophenyl)-2-(2-fluorophenyl)-1,4-dihydropyridine-3-carboxylate (CID 141147968) is methyl 5-cyano-4-(2,4-dichlorophenyl)-2-(2-fluorophenyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-4-(2,4-dichlorophenyl)-2-(2-fluorophenyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-4-(2,4-dichlorophenyl)-2-(2-fluorophenyl)-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(c2ccccc2F)NC=C(C#N)C1c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 5-cyano-4-(2,4-dichlorophenyl)-2-(2-fluorophenyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is OOYHFKRNALXKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2FN2O2/c1-27-20(26)18-17(13-7-6-12(21)8-15(13)22)11(9-24)10-25-19(18)14-4-2-3-5-16(14)23/h2-8,10,17,25H,1H3.
What are the key properties of methyl 5-cyano-4-(2,4-dichlorophenyl)-2-(2-fluorophenyl)-1,4-dihydropyridine-3-carboxylate?
methyl 5-cyano-4-(2,4-dichlorophenyl)-2-(2-fluorophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 403.24 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-4-(2,4-dichlorophenyl)-2-(2-fluorophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 141147968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).