diethyl 4-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate

C29H35ClN2O4 — CID 71675639

IUPACdiethyl 4-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(N(CC)CC)cc2)C(C)=C(C(=O)OCC)C1c1ccc(Cl)cc1
InChIInChI=1S/C29H35ClN2O4/c1-7-31(8-2)23-15-17-24(18-16-23)32-19(5)25(28(33)35-9-3)27(21-11-13-22(30)14-12-21)26(20(32)6)29(34)36-10-4/h11-18,27H,7-10H2,1-6H3
InChIKeyGZDTTYGSPHRJSM-UHFFFAOYSA-N
MW511.06 g/mol
LogP6.46
Rot. Bonds9

About diethyl 4-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate

diethyl 4-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 71675639) has the molecular formula C29H35ClN2O4 and a molecular weight of 511.06 g/mol. Its IUPAC name is diethyl 4-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
PubChem CID71675639
Molecular FormulaC29H35ClN2O4
Molecular Weight511.06 g/mol
Exact Mass510.23
IUPAC Namediethyl 4-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(N(CC)CC)cc2)C(C)=C(C(=O)OCC)C1c1ccc(Cl)cc1
InChIInChI=1S/C29H35ClN2O4/c1-7-31(8-2)23-15-17-24(18-16-23)32-19(5)25(28(33)35-9-3)27(21-11-13-22(30)14-12-21)26(20(32)6)29(34)36-10-4/h11-18,27H,7-10H2,1-6H3
InChIKeyGZDTTYGSPHRJSM-UHFFFAOYSA-N
XLogP6.46
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.06
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[1-[4-(dimethylamino)phenyl]-3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4H-pyridin-4-yl]-N-hydroxybenzeneamine oxide
CID 163129122
diethyl 4-(4-fluorophenyl)-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
CID 21373629
ethyl 4-(4-chlorophenyl)-7-(diethylamino)-2-formamido-4H-chromene-3-carboxylate
CID 53237425
ethyl (6S)-3-(4-chlorophenyl)-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2557603
diethyl 3-(4-chlorophenyl)-6-(3,4-dichlorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate
CID 42962538
ethyl 4-[4-(diethylamino)phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843074
ethyl 2-(4-chlorophenyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate
CID 102130026
ethyl 6-[4-(dimethylamino)phenyl]-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 4565996
ethyl (2R)-2-(4-chlorophenyl)-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 54739891
ethyl (6S)-3-(4-chlorophenyl)-6-[4-(4-methoxyphenoxy)-3-nitrophenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2537865
ethyl 3-(4-chlorophenyl)-6-[4-(4-methoxyphenoxy)-3-nitrophenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4832548
ethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-(4-chlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2538076

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate (CID 71675639) is diethyl 4-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N(c2ccc(N(CC)CC)cc2)C(C)=C(C(=O)OCC)C1c1ccc(Cl)cc1.
What is the InChIKey of diethyl 4-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is GZDTTYGSPHRJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN2O4/c1-7-31(8-2)23-15-17-24(18-16-23)32-19(5)25(28(33)35-9-3)27(21-11-13-22(30)14-12-21)26(20(32)6)29(34)36-10-4/h11-18,27H,7-10H2,1-6H3.
What are the key properties of diethyl 4-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
diethyl 4-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 511.06 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 71675639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).