diethyl 2-[3-chloro-3-(4-methoxyphenyl)propyl]-6-methyl-4-(3-methylsulfanylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C29H34ClNO5S — CID 19980436

IUPACdiethyl 2-[3-chloro-3-(4-methoxyphenyl)propyl]-6-methyl-4-(3-methylsulfanylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(CCC(Cl)c2ccc(OC)cc2)=C(C(=O)OCC)C1c1cccc(SC)c1
InChIInChI=1S/C29H34ClNO5S/c1-6-35-28(32)25-18(3)31-24(16-15-23(30)19-11-13-21(34-4)14-12-19)27(29(33)36-7-2)26(25)20-9-8-10-22(17-20)37-5/h8-14,17,23,26,31H,6-7,15-16H2,1-5H3
InChIKeyCGULFNDGOWDHEW-UHFFFAOYSA-N
MW544.11 g/mol
LogP6.52
Rot. Bonds11

About diethyl 2-[3-chloro-3-(4-methoxyphenyl)propyl]-6-methyl-4-(3-methylsulfanylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2-[3-chloro-3-(4-methoxyphenyl)propyl]-6-methyl-4-(3-methylsulfanylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 19980436) has the molecular formula C29H34ClNO5S and a molecular weight of 544.11 g/mol. Its IUPAC name is diethyl 2-[3-chloro-3-(4-methoxyphenyl)propyl]-6-methyl-4-(3-methylsulfanylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[3-chloro-3-(4-methoxyphenyl)propyl]-6-methyl-4-(3-methylsulfanylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID19980436
Molecular FormulaC29H34ClNO5S
Molecular Weight544.11 g/mol
Exact Mass543.18
IUPAC Namediethyl 2-[3-chloro-3-(4-methoxyphenyl)propyl]-6-methyl-4-(3-methylsulfanylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(CCC(Cl)c2ccc(OC)cc2)=C(C(=O)OCC)C1c1cccc(SC)c1
InChIInChI=1S/C29H34ClNO5S/c1-6-35-28(32)25-18(3)31-24(16-15-23(30)19-11-13-21(34-4)14-12-19)27(29(33)36-7-2)26(25)20-9-8-10-22(17-20)37-5/h8-14,17,23,26,31H,6-7,15-16H2,1-5H3
InChIKeyCGULFNDGOWDHEW-UHFFFAOYSA-N
XLogP6.52
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.11
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19980432
ethyl 2-(3-chloro-3-phenylpropyl)-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 19980516
3-O-ethyl 5-O-methyl 2-(3-bromo-3-phenylpropyl)-4-(3-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19980440
diethyl 2-methyl-4-phenyl-6-(phenylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19857279
3-O-ethyl 5-O-methyl 2-(3-amino-3-phenylpropyl)-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 19980470
3-O-ethyl 5-O-methyl 4-(3-chlorophenyl)-2-(ethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19796502
5-O-ethyl 3-O-methyl (4S)-4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 86306634
5-O-ethyl 3-O-methyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 15270288
diethyl 2-(acetyloxymethyl)-4-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70590356
3-O-ethyl 5-O-methyl 2-(3-acetyloxy-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19980443
3-O-ethyl 5-O-methyl 2-(furan-2-ylmethylsulfanylmethyl)-4-(3-methoxyphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19857286
ethyl 5-(3-methoxyphenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135514939

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-chloro-3-(4-methoxyphenyl)propyl]-6-methyl-4-(3-methylsulfanylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-[3-chloro-3-(4-methoxyphenyl)propyl]-6-methyl-4-(3-methylsulfanylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 19980436) is diethyl 2-[3-chloro-3-(4-methoxyphenyl)propyl]-6-methyl-4-(3-methylsulfanylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-[3-chloro-3-(4-methoxyphenyl)propyl]-6-methyl-4-(3-methylsulfanylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-[3-chloro-3-(4-methoxyphenyl)propyl]-6-methyl-4-(3-methylsulfanylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(CCC(Cl)c2ccc(OC)cc2)=C(C(=O)OCC)C1c1cccc(SC)c1.
What is the InChIKey of diethyl 2-[3-chloro-3-(4-methoxyphenyl)propyl]-6-methyl-4-(3-methylsulfanylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is CGULFNDGOWDHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClNO5S/c1-6-35-28(32)25-18(3)31-24(16-15-23(30)19-11-13-21(34-4)14-12-19)27(29(33)36-7-2)26(25)20-9-8-10-22(17-20)37-5/h8-14,17,23,26,31H,6-7,15-16H2,1-5H3.
What are the key properties of diethyl 2-[3-chloro-3-(4-methoxyphenyl)propyl]-6-methyl-4-(3-methylsulfanylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2-[3-chloro-3-(4-methoxyphenyl)propyl]-6-methyl-4-(3-methylsulfanylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 544.11 g/mol, XLogP of 6.52, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-chloro-3-(4-methoxyphenyl)propyl]-6-methyl-4-(3-methylsulfanylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 19980436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).