dimethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C18H20N2O8 — CID 1191975

IUPACdimethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(OC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20N2O8/c1-8-13(17(22)27-4)15(14(9(2)19-8)18(23)28-5)10-6-11(20(24)25)16(21)12(7-10)26-3/h6-7,15,19,21H,1-5H3
InChIKeyCFSXRLCHRWDWLT-UHFFFAOYSA-N
MW392.36 g/mol
LogP1.89
Rot. Bonds5

About dimethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 1191975) has the molecular formula C18H20N2O8 and a molecular weight of 392.36 g/mol. Its IUPAC name is dimethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID1191975
Molecular FormulaC18H20N2O8
Molecular Weight392.36 g/mol
Exact Mass392.12
IUPAC Namedimethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(OC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20N2O8/c1-8-13(17(22)27-4)15(14(9(2)19-8)18(23)28-5)10-6-11(20(24)25)16(21)12(7-10)26-3/h6-7,15,19,21H,1-5H3
InChIKeyCFSXRLCHRWDWLT-UHFFFAOYSA-N
XLogP1.89
TPSA137.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2917100
ethyl (4S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1112395
methyl (6S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1310374
propyl (4R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7071287
propyl (4S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7071285
methyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2895764
3-O-ethyl 6-O-methyl (4S,6S,7R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51705449
dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrate
CID 51056928
methyl (4S)-4-(2-hydroxy-5-methoxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 885775
methyl 6-butyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843787
propan-2-yl (7S)-7-(4-hydroxy-3-methoxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1181382
diethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 51057450

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 1191975) is dimethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(OC)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of dimethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is CFSXRLCHRWDWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O8/c1-8-13(17(22)27-4)15(14(9(2)19-8)18(23)28-5)10-6-11(20(24)25)16(21)12(7-10)26-3/h6-7,15,19,21H,1-5H3.
What are the key properties of dimethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 392.36 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 1191975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).