ethyl 4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-2-(propoxymethyl)-1,4-dihydropyridine-3-carboxylate

C21H26ClNO5 — CID 59107092

IUPACethyl 4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-2-(propoxymethyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCCOCC1=C(C(=O)OCC)C(c2ccccc2Cl)C(C(=O)CO)=C(C)N1
InChIInChI=1S/C21H26ClNO5/c1-4-10-27-12-16-20(21(26)28-5-2)19(14-8-6-7-9-15(14)22)18(13(3)23-16)17(25)11-24/h6-9,19,23-24H,4-5,10-12H2,1-3H3
InChIKeyNQZWTUZTHOOJME-UHFFFAOYSA-N
MW407.89 g/mol
LogP3.11
Rot. Bonds9

About ethyl 4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-2-(propoxymethyl)-1,4-dihydropyridine-3-carboxylate

ethyl 4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-2-(propoxymethyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 59107092) has the molecular formula C21H26ClNO5 and a molecular weight of 407.89 g/mol. Its IUPAC name is ethyl 4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-2-(propoxymethyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-2-(propoxymethyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID59107092
Molecular FormulaC21H26ClNO5
Molecular Weight407.89 g/mol
Exact Mass407.15
IUPAC Nameethyl 4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-2-(propoxymethyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCCOCC1=C(C(=O)OCC)C(c2ccccc2Cl)C(C(=O)CO)=C(C)N1
InChIInChI=1S/C21H26ClNO5/c1-4-10-27-12-16-20(21(26)28-5-2)19(14-8-6-7-9-15(14)22)18(13(3)23-16)17(25)11-24/h6-9,19,23-24H,4-5,10-12H2,1-3H3
InChIKeyNQZWTUZTHOOJME-UHFFFAOYSA-N
XLogP3.11
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.89
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzenesulfonic acid;ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 161402799
copper;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 175101966
3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 25054368
3-O-ethyl 5-O-methyl (4R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 112500513
3-O-ethyl 5-O-methyl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923051
3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-(3,3-dimethylbutoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 20789398
3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;formic acid
CID 25054369
3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid;hydrate
CID 76969835
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfinic acid
CID 142915532
3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[2-[[2-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylcarbamoyl]benzoyl]amino]ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 170896890
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-(methylamino)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 158028080
3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;2-hydroxyethanesulfonic acid
CID 53241216

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-2-(propoxymethyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-2-(propoxymethyl)-1,4-dihydropyridine-3-carboxylate (CID 59107092) is ethyl 4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-2-(propoxymethyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-2-(propoxymethyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-2-(propoxymethyl)-1,4-dihydropyridine-3-carboxylate is CCCOCC1=C(C(=O)OCC)C(c2ccccc2Cl)C(C(=O)CO)=C(C)N1.
What is the InChIKey of ethyl 4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-2-(propoxymethyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is NQZWTUZTHOOJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO5/c1-4-10-27-12-16-20(21(26)28-5-2)19(14-8-6-7-9-15(14)22)18(13(3)23-16)17(25)11-24/h6-9,19,23-24H,4-5,10-12H2,1-3H3.
What are the key properties of ethyl 4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-2-(propoxymethyl)-1,4-dihydropyridine-3-carboxylate?
ethyl 4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-2-(propoxymethyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 407.89 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-2-(propoxymethyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 59107092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).