diethyl 3,6-dimethyl-4-[2-[(E)-3-oxo-3-prop-1-en-2-yloxyprop-1-enyl]phenyl]-1,4-dihydropyridine-2,5-dicarboxylate

C25H29NO6 — CID 89379650

IUPACdiethyl 3,6-dimethyl-4-[2-[(E)-3-oxo-3-prop-1-en-2-yloxyprop-1-enyl]phenyl]-1,4-dihydropyridine-2,5-dicarboxylate
SMILESC=C(C)OC(=O)/C=C/c1ccccc1C1C(C)=C(C(=O)OCC)NC(C)=C1C(=O)OCC
InChIInChI=1S/C25H29NO6/c1-7-30-24(28)22-17(6)26-23(25(29)31-8-2)16(5)21(22)19-12-10-9-11-18(19)13-14-20(27)32-15(3)4/h9-14,21,26H,3,7-8H2,1-2,4-6H3/b14-13+
InChIKeyZBVZGJXHFDCRQK-BUHFOSPRSA-N
MW439.51 g/mol
LogP4.14
Rot. Bonds8

About diethyl 3,6-dimethyl-4-[2-[(E)-3-oxo-3-prop-1-en-2-yloxyprop-1-enyl]phenyl]-1,4-dihydropyridine-2,5-dicarboxylate

diethyl 3,6-dimethyl-4-[2-[(E)-3-oxo-3-prop-1-en-2-yloxyprop-1-enyl]phenyl]-1,4-dihydropyridine-2,5-dicarboxylate (PubChem CID 89379650) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is diethyl 3,6-dimethyl-4-[2-[(E)-3-oxo-3-prop-1-en-2-yloxyprop-1-enyl]phenyl]-1,4-dihydropyridine-2,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,6-dimethyl-4-[2-[(E)-3-oxo-3-prop-1-en-2-yloxyprop-1-enyl]phenyl]-1,4-dihydropyridine-2,5-dicarboxylate
PubChem CID89379650
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Namediethyl 3,6-dimethyl-4-[2-[(E)-3-oxo-3-prop-1-en-2-yloxyprop-1-enyl]phenyl]-1,4-dihydropyridine-2,5-dicarboxylate
SMILESC=C(C)OC(=O)/C=C/c1ccccc1C1C(C)=C(C(=O)OCC)NC(C)=C1C(=O)OCC
InChIInChI=1S/C25H29NO6/c1-7-30-24(28)22-17(6)26-23(25(29)31-8-2)16(5)21(22)19-12-10-9-11-18(19)13-14-20(27)32-15(3)4/h9-14,21,26H,3,7-8H2,1-2,4-6H3/b14-13+
InChIKeyZBVZGJXHFDCRQK-BUHFOSPRSA-N
XLogP4.14
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
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 2-(aminomethyl)-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrobromide
CID 67904820
(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-(2-ethoxycarbonylbut-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67905028
diethyl 4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13374598
diethyl 2-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-6-(piperidin-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 67904905
4-[2-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19811908
diethyl 4-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2-methyl-6-(methylaminomethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67904909
dimethyl 4-[2-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 141223633
diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate
CID 91927684
bis(prop-2-enyl) 4-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 44614889

Frequently Asked Questions

What is the IUPAC name of diethyl 3,6-dimethyl-4-[2-[(E)-3-oxo-3-prop-1-en-2-yloxyprop-1-enyl]phenyl]-1,4-dihydropyridine-2,5-dicarboxylate?
The IUPAC name of 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) is diethyl 3,6-dimethyl-4-[2-[(E)-3-oxo-3-prop-1-en-2-yloxyprop-1-enyl]phenyl]-1,4-dihydropyridine-2,5-dicarboxylate.
What is the SMILES notation for diethyl 3,6-dimethyl-4-[2-[(E)-3-oxo-3-prop-1-en-2-yloxyprop-1-enyl]phenyl]-1,4-dihydropyridine-2,5-dicarboxylate?
The canonical SMILES for diethyl 3,6-dimethyl-4-[2-[(E)-3-oxo-3-prop-1-en-2-yloxyprop-1-enyl]phenyl]-1,4-dihydropyridine-2,5-dicarboxylate is C=C(C)OC(=O)/C=C/c1ccccc1C1C(C)=C(C(=O)OCC)NC(C)=C1C(=O)OCC.
What is the InChIKey of diethyl 3,6-dimethyl-4-[2-[(E)-3-oxo-3-prop-1-en-2-yloxyprop-1-enyl]phenyl]-1,4-dihydropyridine-2,5-dicarboxylate?
The InChIKey is ZBVZGJXHFDCRQK-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H29NO6/c1-7-30-24(28)22-17(6)26-23(25(29)31-8-2)16(5)21(22)19-12-10-9-11-18(19)13-14-20(27)32-15(3)4/h9-14,21,26H,3,7-8H2,1-2,4-6H3/b14-13+.
What are the key properties of diethyl 3,6-dimethyl-4-[2-[(E)-3-oxo-3-prop-1-en-2-yloxyprop-1-enyl]phenyl]-1,4-dihydropyridine-2,5-dicarboxylate?
diethyl 3,6-dimethyl-4-[2-[(E)-3-oxo-3-prop-1-en-2-yloxyprop-1-enyl]phenyl]-1,4-dihydropyridine-2,5-dicarboxylate has a molecular weight of 439.51 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,6-dimethyl-4-[2-[(E)-3-oxo-3-prop-1-en-2-yloxyprop-1-enyl]phenyl]-1,4-dihydropyridine-2,5-dicarboxylate is sourced from PubChem (CID 89379650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).