3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-(3,3-dimethylbutoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C24H32ClNO5 — CID 20789398

IUPAC3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-(3,3-dimethylbutoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COCCC(C)(C)C)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
InChIInChI=1S/C24H32ClNO5/c1-7-31-23(28)21-18(14-30-13-12-24(3,4)5)26-15(2)19(22(27)29-6)20(21)16-10-8-9-11-17(16)25/h8-11,20,26H,7,12-14H2,1-6H3
InChIKeyBHNXWHUREFCUGW-UHFFFAOYSA-N
MW449.98 g/mol
LogP4.74
Rot. Bonds8

About 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-(3,3-dimethylbutoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-(3,3-dimethylbutoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 20789398) has the molecular formula C24H32ClNO5 and a molecular weight of 449.98 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-(3,3-dimethylbutoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-(3,3-dimethylbutoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID20789398
Molecular FormulaC24H32ClNO5
Molecular Weight449.98 g/mol
Exact Mass449.20
IUPAC Name3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-(3,3-dimethylbutoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COCCC(C)(C)C)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
InChIInChI=1S/C24H32ClNO5/c1-7-31-23(28)21-18(14-30-13-12-24(3,4)5)26-15(2)19(22(27)29-6)20(21)16-10-8-9-11-17(16)25/h8-11,20,26H,7,12-14H2,1-6H3
InChIKeyBHNXWHUREFCUGW-UHFFFAOYSA-N
XLogP4.74
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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 (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923051
5-O-ethyl 3-O-methyl (4S)-4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 10075015
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
5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 143117884
3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[2-[[3-[2-[[4-(2-chlorophenyl)-5-ethoxycarbonyl-3-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylcarbamoyl]benzoyl]amino]ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 142915540

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-(3,3-dimethylbutoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-(3,3-dimethylbutoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 20789398) is 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-(3,3-dimethylbutoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-(3,3-dimethylbutoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-(3,3-dimethylbutoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COCCC(C)(C)C)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.
What is the InChIKey of 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-(3,3-dimethylbutoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is BHNXWHUREFCUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClNO5/c1-7-31-23(28)21-18(14-30-13-12-24(3,4)5)26-15(2)19(22(27)29-6)20(21)16-10-8-9-11-17(16)25/h8-11,20,26H,7,12-14H2,1-6H3.
What are the key properties of 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-(3,3-dimethylbutoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-(3,3-dimethylbutoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 449.98 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-(3,3-dimethylbutoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 20789398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).