dimethyl 4-(4-ethylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C17H19NO4 — CID 607370

IUPACdimethyl 4-(4-ethylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCc1ccc(C2C(C(=O)OC)=CNC=C2C(=O)OC)cc1
InChIInChI=1S/C17H19NO4/c1-4-11-5-7-12(8-6-11)15-13(16(19)21-2)9-18-10-14(15)17(20)22-3/h5-10,15,18H,4H2,1-3H3
InChIKeyRCEVZALSQUXYNB-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.05
Rot. Bonds4

About dimethyl 4-(4-ethylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(4-ethylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 607370) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is dimethyl 4-(4-ethylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(4-ethylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID607370
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namedimethyl 4-(4-ethylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCc1ccc(C2C(C(=O)OC)=CNC=C2C(=O)OC)cc1
InChIInChI=1S/C17H19NO4/c1-4-11-5-7-12(8-6-11)15-13(16(19)21-2)9-18-10-14(15)17(20)22-3/h5-10,15,18H,4H2,1-3H3
InChIKeyRCEVZALSQUXYNB-UHFFFAOYSA-N
XLogP2.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-Dihydro-2,6-dimethyl-4-phenyl-3,5-pyridinecarboxylic acid dimethyl ester
CID 129839
Diethyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14420
Dimethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 726136
Diisopropyl 2,6-dimethyl-4-(4-methyl-PH)-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1523963
3,5-Dimethyl 2,6-dimethyl-4-[4-(propan-2-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 717286
3,5-Dimethyl 1,4-dihydro-2,6-dimethyl-4-(4-methylphenyl)-3,5-pyridinedicarboxylate
CID 726130
2,6-Dimethyl-4-P-tolyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester
CID 376363
Diallyl 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4186881
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-1,2,6-trimethyl-4-phenyl-, diethyl ester
CID 623049
Dimethyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 702088
Diethyl 4-(4-isopropylphenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1523974
Dimethyl 4-(4-tert-butyl-PH)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1523982

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(4-ethylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(4-ethylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 607370) is dimethyl 4-(4-ethylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(4-ethylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(4-ethylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCc1ccc(C2C(C(=O)OC)=CNC=C2C(=O)OC)cc1.
What is the InChIKey of dimethyl 4-(4-ethylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is RCEVZALSQUXYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-4-11-5-7-12(8-6-11)15-13(16(19)21-2)9-18-10-14(15)17(20)22-3/h5-10,15,18H,4H2,1-3H3.
What are the key properties of dimethyl 4-(4-ethylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(4-ethylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 301.34 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(4-ethylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 607370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).