3-O-methyl 5-O-propan-2-yl 4-(2,4-dichlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C19H21Cl2NO5 — CID 165367284

IUPAC3-O-methyl 5-O-propan-2-yl 4-(2,4-dichlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CO)NC(C)=C(C(=O)OC(C)C)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H21Cl2NO5/c1-9(2)27-19(25)15-10(3)22-14(8-23)17(18(24)26-4)16(15)12-6-5-11(20)7-13(12)21/h5-7,9,16,22-23H,8H2,1-4H3
InChIKeyLZYSIOSOFDIJGY-UHFFFAOYSA-N
MW414.29 g/mol
LogP3.33
Rot. Bonds5

About 3-O-methyl 5-O-propan-2-yl 4-(2,4-dichlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-propan-2-yl 4-(2,4-dichlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 165367284) has the molecular formula C19H21Cl2NO5 and a molecular weight of 414.29 g/mol. Its IUPAC name is 3-O-methyl 5-O-propan-2-yl 4-(2,4-dichlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-propan-2-yl 4-(2,4-dichlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID165367284
Molecular FormulaC19H21Cl2NO5
Molecular Weight414.29 g/mol
Exact Mass413.08
IUPAC Name3-O-methyl 5-O-propan-2-yl 4-(2,4-dichlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CO)NC(C)=C(C(=O)OC(C)C)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H21Cl2NO5/c1-9(2)27-19(25)15-10(3)22-14(8-23)17(18(24)26-4)16(15)12-6-5-11(20)7-13(12)21/h5-7,9,16,22-23H,8H2,1-4H3
InChIKeyLZYSIOSOFDIJGY-UHFFFAOYSA-N
XLogP3.33
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 4-(2,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 982608
3-O-methyl 5-O-propan-2-yl 4-(3-chlorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70088466
(4S)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 1489129
5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 143117884
3-O-methyl 5-O-propan-2-yl 2-(hydroxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11728858
3-O-methyl 5-O-propan-2-yl 4-(2,3-difluorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 154275750
propan-2-yl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3131446
dimethyl 2-(2-aminoethylsulfanylmethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14569907
2,3-dihydroxybutanedioic acid;5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923032
5-O-(1-cyanoethyl) 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923856
methyl 4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103203
5-O-methyl 3-O-propan-2-yl (4R)-4-(2-chlorophenyl)-2-methyl-6-[(Z)-3-oxobut-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 92857308

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-propan-2-yl 4-(2,4-dichlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-propan-2-yl 4-(2,4-dichlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 165367284) is 3-O-methyl 5-O-propan-2-yl 4-(2,4-dichlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-propan-2-yl 4-(2,4-dichlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-propan-2-yl 4-(2,4-dichlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(CO)NC(C)=C(C(=O)OC(C)C)C1c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-O-methyl 5-O-propan-2-yl 4-(2,4-dichlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is LZYSIOSOFDIJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO5/c1-9(2)27-19(25)15-10(3)22-14(8-23)17(18(24)26-4)16(15)12-6-5-11(20)7-13(12)21/h5-7,9,16,22-23H,8H2,1-4H3.
What are the key properties of 3-O-methyl 5-O-propan-2-yl 4-(2,4-dichlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-propan-2-yl 4-(2,4-dichlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 414.29 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-propan-2-yl 4-(2,4-dichlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 165367284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).