dimethyl 4-(2-methoxy-2-oxoethyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate

C18H19NO6 — CID 134836264

IUPACdimethyl 4-(2-methoxy-2-oxoethyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)CC1C(C(=O)OC)=CN(c2ccccc2)C=C1C(=O)OC
InChIInChI=1S/C18H19NO6/c1-23-16(20)9-13-14(17(21)24-2)10-19(11-15(13)18(22)25-3)12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3
InChIKeyIVAIFWKAAWNHKR-UHFFFAOYSA-N
MW345.35 g/mol
LogP1.80
Rot. Bonds5

About dimethyl 4-(2-methoxy-2-oxoethyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate

dimethyl 4-(2-methoxy-2-oxoethyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 134836264) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is dimethyl 4-(2-methoxy-2-oxoethyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2-methoxy-2-oxoethyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate
PubChem CID134836264
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Namedimethyl 4-(2-methoxy-2-oxoethyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)CC1C(C(=O)OC)=CN(c2ccccc2)C=C1C(=O)OC
InChIInChI=1S/C18H19NO6/c1-23-16(20)9-13-14(17(21)24-2)10-19(11-15(13)18(22)25-3)12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3
InChIKeyIVAIFWKAAWNHKR-UHFFFAOYSA-N
XLogP1.80
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 1,4-diphenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 12574220
Diethyl 4-(3-fluorophenyl)-1-(4-fluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1336602
Diethyl 1,4-bis(4-fluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 2171479
diethyl 1-(3-fluorophenyl)-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 1215183
Dimethyl 1-(3,4-difluorophenyl)-4-(3-fluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1313740
Diethyl 4-(2-fluorophenyl)-1-(4-fluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1336348
Diethyl 4-(4-fluorophenyl)-1-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 2233361
3-O-methyl 5-O-(oxolan-2-ylmethyl) 1-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139898364
Dimethyl 1,4-diphenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3882042
triethyl 6-methyl-1-phenyl-4H-pyridine-2,3,5-tricarboxylate
CID 44551535
diethyl 4-(2-ethoxy-2-oxoethyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 101517735
methyl (4R)-4-ethyl-2-methyl-1-phenyl-4H-pyridine-3-carboxylate
CID 135002207

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2-methoxy-2-oxoethyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(2-methoxy-2-oxoethyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate (CID 134836264) is dimethyl 4-(2-methoxy-2-oxoethyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2-methoxy-2-oxoethyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(2-methoxy-2-oxoethyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate is COC(=O)CC1C(C(=O)OC)=CN(c2ccccc2)C=C1C(=O)OC.
What is the InChIKey of dimethyl 4-(2-methoxy-2-oxoethyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is IVAIFWKAAWNHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6/c1-23-16(20)9-13-14(17(21)24-2)10-19(11-15(13)18(22)25-3)12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3.
What are the key properties of dimethyl 4-(2-methoxy-2-oxoethyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate?
dimethyl 4-(2-methoxy-2-oxoethyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 345.35 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2-methoxy-2-oxoethyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 134836264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).