diethyl 4-(3,4-dihydroxyphenyl)-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate

C19H23NO6 — CID 4752871

IUPACdiethyl 4-(3,4-dihydroxyphenyl)-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESC=C1NC(C)=C(C(=O)OCC)C(c2ccc(O)c(O)c2)C1C(=O)OCC
InChIInChI=1S/C19H23NO6/c1-5-25-18(23)15-10(3)20-11(4)16(19(24)26-6-2)17(15)12-7-8-13(21)14(22)9-12/h7-9,15,17,20-22H,3,5-6H2,1-2,4H3
InChIKeyPDMMIUFUVKJLAK-UHFFFAOYSA-N
MW361.39 g/mol
LogP2.31
Rot. Bonds5

About diethyl 4-(3,4-dihydroxyphenyl)-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate

diethyl 4-(3,4-dihydroxyphenyl)-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (PubChem CID 4752871) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is diethyl 4-(3,4-dihydroxyphenyl)-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(3,4-dihydroxyphenyl)-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
PubChem CID4752871
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Namediethyl 4-(3,4-dihydroxyphenyl)-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESC=C1NC(C)=C(C(=O)OCC)C(c2ccc(O)c(O)c2)C1C(=O)OCC
InChIInChI=1S/C19H23NO6/c1-5-25-18(23)15-10(3)20-11(4)16(19(24)26-6-2)17(15)12-7-8-13(21)14(22)9-12/h7-9,15,17,20-22H,3,5-6H2,1-2,4H3
InChIKeyPDMMIUFUVKJLAK-UHFFFAOYSA-N
XLogP2.31
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

diethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 4754038
ethyl (4R)-4-(3,4-dihydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7584002
diethyl 4-[5-(3,4-dichlorophenyl)furan-2-yl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 4614721
diethyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 619963
ethyl (4R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 2308009
5-O-ethyl 3-O-methyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54092006
ethyl (4R)-4-(3,4-dihydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2313219
ethyl (4S)-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 834816
5-O-ethyl 3-O-methyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10246125
ethyl 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3675847
diethyl 4-(3-bromophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 78478429
ethyl 7-(3,4-dihydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4860390

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(3,4-dihydroxyphenyl)-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(3,4-dihydroxyphenyl)-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (CID 4752871) is diethyl 4-(3,4-dihydroxyphenyl)-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(3,4-dihydroxyphenyl)-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(3,4-dihydroxyphenyl)-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is C=C1NC(C)=C(C(=O)OCC)C(c2ccc(O)c(O)c2)C1C(=O)OCC.
What is the InChIKey of diethyl 4-(3,4-dihydroxyphenyl)-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The InChIKey is PDMMIUFUVKJLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6/c1-5-25-18(23)15-10(3)20-11(4)16(19(24)26-6-2)17(15)12-7-8-13(21)14(22)9-12/h7-9,15,17,20-22H,3,5-6H2,1-2,4H3.
What are the key properties of diethyl 4-(3,4-dihydroxyphenyl)-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
diethyl 4-(3,4-dihydroxyphenyl)-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate has a molecular weight of 361.39 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(3,4-dihydroxyphenyl)-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 4752871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).