propan-2-yl 5-cyano-4-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate

C20H23FN2O3 — CID 143247177

IUPACpropan-2-yl 5-cyano-4-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCOCC1=C(C(=O)OC(C)C)C(c2ccc(F)cc2C)C(C#N)=C(C)N1
InChIInChI=1S/C20H23FN2O3/c1-11(2)26-20(24)19-17(10-25-5)23-13(4)16(9-22)18(19)15-7-6-14(21)8-12(15)3/h6-8,11,18,23H,10H2,1-5H3
InChIKeyZGVORSYCOQPOSW-UHFFFAOYSA-N
MW358.41 g/mol
LogP3.47
Rot. Bonds5

About propan-2-yl 5-cyano-4-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate

propan-2-yl 5-cyano-4-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 143247177) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is propan-2-yl 5-cyano-4-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-cyano-4-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID143247177
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Namepropan-2-yl 5-cyano-4-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCOCC1=C(C(=O)OC(C)C)C(c2ccc(F)cc2C)C(C#N)=C(C)N1
InChIInChI=1S/C20H23FN2O3/c1-11(2)26-20(24)19-17(10-25-5)23-13(4)16(9-22)18(19)15-7-6-14(21)8-12(15)3/h6-8,11,18,23H,10H2,1-5H3
InChIKeyZGVORSYCOQPOSW-UHFFFAOYSA-N
XLogP3.47
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

butyl 5-cyano-4-(4-fluoro-2-methoxyphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 70321400
butyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 11676472
propyl 4-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-5,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 70322386
methyl 5-cyano-4-(3,4-difluoro-2-methoxyphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 70322255
methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 11717556
methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 11668674
propan-2-yl (4R)-5-cyano-4-(2,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 31140096
methyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 70323527
propyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 11517128
cyclopropylmethyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 70323112
propan-2-yl 5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate
CID 4082633
methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 11501673

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-cyano-4-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of propan-2-yl 5-cyano-4-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate (CID 143247177) is propan-2-yl 5-cyano-4-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-cyano-4-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 5-cyano-4-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate is COCC1=C(C(=O)OC(C)C)C(c2ccc(F)cc2C)C(C#N)=C(C)N1.
What is the InChIKey of propan-2-yl 5-cyano-4-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is ZGVORSYCOQPOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3/c1-11(2)26-20(24)19-17(10-25-5)23-13(4)16(9-22)18(19)15-7-6-14(21)8-12(15)3/h6-8,11,18,23H,10H2,1-5H3.
What are the key properties of propan-2-yl 5-cyano-4-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
propan-2-yl 5-cyano-4-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 358.41 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-cyano-4-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 143247177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).