dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

C24H24N2O8 — CID 1289784

IUPACdimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H24N2O8/c1-31-20-10-5-15(11-21(20)32-2)12-25-13-18(23(27)33-3)22(19(14-25)24(28)34-4)16-6-8-17(9-7-16)26(29)30/h5-11,13-14,22H,12H2,1-4H3
InChIKeyVXQSTZDVYGNWIW-UHFFFAOYSA-N
MW468.46 g/mol
LogP3.33
Rot. Bonds8

About dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 1289784) has the molecular formula C24H24N2O8 and a molecular weight of 468.46 g/mol. Its IUPAC name is dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID1289784
Molecular FormulaC24H24N2O8
Molecular Weight468.46 g/mol
Exact Mass468.15
IUPAC Namedimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H24N2O8/c1-31-20-10-5-15(11-21(20)32-2)12-25-13-18(23(27)33-3)22(19(14-25)24(28)34-4)16-6-8-17(9-7-16)26(29)30/h5-11,13-14,22H,12H2,1-4H3
InChIKeyVXQSTZDVYGNWIW-UHFFFAOYSA-N
XLogP3.33
TPSA117.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 53.33
H-Bond Donors ≤ 50
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

dimethyl 4-(4-nitrophenyl)-1-propyl-4H-pyridine-3,5-dicarboxylate
CID 1313651
dimethyl 4-(2-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 1287213
dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 6617106
dimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-methoxy-4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 2171962
dimethyl 1-[(4-fluorophenyl)methyl]-4-(2,4,5-trimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1297774
(4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 4064527
dimethyl 4-(4-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
CID 1264826
dimethyl 1-benzyl-4-(4-chlorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1295292
dimethyl 1-[(4-chlorophenyl)methyl]-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 175446612
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)methyl]propanamide
CID 23087634
dimethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4089026
(3,4-dimethoxyphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate
CID 9097020

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (CID 1289784) is dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is VXQSTZDVYGNWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O8/c1-31-20-10-5-15(11-21(20)32-2)12-25-13-18(23(27)33-3)22(19(14-25)24(28)34-4)16-6-8-17(9-7-16)26(29)30/h5-11,13-14,22H,12H2,1-4H3.
What are the key properties of dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 468.46 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1289784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).