diethyl 4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C26H33NO6 — CID 67905028

IUPACdiethyl 4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C(=Cc1ccccc1C1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OCC)CC
InChIInChI=1S/C26H33NO6/c1-7-18(24(28)31-8-2)15-19-13-11-12-14-20(19)23-21(25(29)32-9-3)16(5)27-17(6)22(23)26(30)33-10-4/h11-15,23,27H,7-10H2,1-6H3
InChIKeyPJXKOBFPMFCHAA-UHFFFAOYSA-N
MW455.55 g/mol
LogP4.40
Rot. Bonds9

About diethyl 4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 67905028) has the molecular formula C26H33NO6 and a molecular weight of 455.55 g/mol. Its IUPAC name is diethyl 4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID67905028
Molecular FormulaC26H33NO6
Molecular Weight455.55 g/mol
Exact Mass455.23
IUPAC Namediethyl 4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C(=Cc1ccccc1C1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OCC)CC
InChIInChI=1S/C26H33NO6/c1-7-18(24(28)31-8-2)15-19-13-11-12-14-20(19)23-21(25(29)32-9-3)16(5)27-17(6)22(23)26(30)33-10-4/h11-15,23,27H,7-10H2,1-6H3
InChIKeyPJXKOBFPMFCHAA-UHFFFAOYSA-N
XLogP4.40
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-methyl-6-(methylaminomethyl)-4-[2-[(E)-2-propoxycarbonylbut-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 14208988
(Z)-3-[2-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-2-methylprop-2-enoic acid
CID 67904955
diethyl 4-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2-methyl-6-(methylaminomethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67904909
diethyl 4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13374598
ethyl (2E)-2-[(2-formylphenyl)methylidene]butanoate
CID 57427552
diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;dihydrate;dihydrochloride
CID 174856611
diethyl 6-[(dimethylamino)methyl]-4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54425273
diethyl 2-[(dimethylamino)methyl]-6-methyl-4-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 139644773
diethyl 3,6-dimethyl-4-[2-[(E)-3-oxo-3-prop-1-en-2-yloxyprop-1-enyl]phenyl]-1,4-dihydropyridine-2,5-dicarboxylate
CID 89379650
benzenesulfonic acid;diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 56656343
diethyl 4-(2-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 2748276
diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate
CID 91927684

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 67905028) is diethyl 4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C(=Cc1ccccc1C1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OCC)CC.
What is the InChIKey of diethyl 4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is PJXKOBFPMFCHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO6/c1-7-18(24(28)31-8-2)15-19-13-11-12-14-20(19)23-21(25(29)32-9-3)16(5)27-17(6)22(23)26(30)33-10-4/h11-15,23,27H,7-10H2,1-6H3.
What are the key properties of diethyl 4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 455.55 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 67905028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).