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

C23H22N2O7 — CID 1314377

IUPACdimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H22N2O7/c1-30-18-9-7-15(8-10-18)12-24-13-19(22(26)31-2)21(20(14-24)23(27)32-3)16-5-4-6-17(11-16)25(28)29/h4-11,13-14,21H,12H2,1-3H3
InChIKeyPBCKZUNMSRBXEB-UHFFFAOYSA-N
MW438.44 g/mol
LogP3.32
Rot. Bonds7

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

dimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 1314377) has the molecular formula C23H22N2O7 and a molecular weight of 438.44 g/mol. Its IUPAC name is dimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID1314377
Molecular FormulaC23H22N2O7
Molecular Weight438.44 g/mol
Exact Mass438.14
IUPAC Namedimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H22N2O7/c1-30-18-9-7-15(8-10-18)12-24-13-19(22(26)31-2)21(20(14-24)23(27)32-3)16-5-4-6-17(11-16)25(28)29/h4-11,13-14,21H,12H2,1-3H3
InChIKeyPBCKZUNMSRBXEB-UHFFFAOYSA-N
XLogP3.32
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (CID 1314377) is dimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of dimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is PBCKZUNMSRBXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O7/c1-30-18-9-7-15(8-10-18)12-24-13-19(22(26)31-2)21(20(14-24)23(27)32-3)16-5-4-6-17(11-16)25(28)29/h4-11,13-14,21H,12H2,1-3H3.
What are the key properties of dimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 438.44 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1314377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).