methyl 5-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxo-1H-pyridine-2-carboxylate

C21H18N2O6 — CID 68786234

IUPACmethyl 5-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxo-1H-pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(Cc2ccc(OC)c(-c3cccc([N+](=O)[O-])c3)c2)c(=O)[nH]1
InChIInChI=1S/C21H18N2O6/c1-28-19-9-6-13(10-15-7-8-18(21(25)29-2)22-20(15)24)11-17(19)14-4-3-5-16(12-14)23(26)27/h3-9,11-12H,10H2,1-2H3,(H,22,24)
InChIKeyKXBBNEXTPXSLPH-UHFFFAOYSA-N
MW394.38 g/mol
LogP3.34
Rot. Bonds6

About methyl 5-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxo-1H-pyridine-2-carboxylate

methyl 5-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxo-1H-pyridine-2-carboxylate (PubChem CID 68786234) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is methyl 5-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxo-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxo-1H-pyridine-2-carboxylate
PubChem CID68786234
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Namemethyl 5-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxo-1H-pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(Cc2ccc(OC)c(-c3cccc([N+](=O)[O-])c3)c2)c(=O)[nH]1
InChIInChI=1S/C21H18N2O6/c1-28-19-9-6-13(10-15-7-8-18(21(25)29-2)22-20(15)24)11-17(19)14-4-3-5-16(12-14)23(26)27/h3-9,11-12H,10H2,1-2H3,(H,22,24)
InChIKeyKXBBNEXTPXSLPH-UHFFFAOYSA-N
XLogP3.34
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenol
CID 68788738
methane;[2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methanol;methyl 2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]benzoate;oxolane
CID 157120343
3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-pyridazin-6-one
CID 58019968
N-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-2-oxo-1H-pyridine-4-carboxamide
CID 68790949
tert-butyl N-[[3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methyl]carbamate
CID 58020362
2-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile
CID 68788538
4-methoxy-3-(3-nitrophenyl)benzoyl chloride
CID 118072392
1-fluoro-2-[(4-fluorophenyl)methyl]-5-methoxy-4-(3-nitrophenyl)benzene
CID 68790258
1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carboxamide
CID 58020009
4-[4-methoxy-3-(3-nitrophenyl)phenyl]benzamide
CID 18476102
6-[(4-aminophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)phenol
CID 70267226
3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 68789482

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxo-1H-pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxo-1H-pyridine-2-carboxylate (CID 68786234) is methyl 5-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxo-1H-pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxo-1H-pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxo-1H-pyridine-2-carboxylate is COC(=O)c1ccc(Cc2ccc(OC)c(-c3cccc([N+](=O)[O-])c3)c2)c(=O)[nH]1.
What is the InChIKey of methyl 5-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxo-1H-pyridine-2-carboxylate?
The InChIKey is KXBBNEXTPXSLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-28-19-9-6-13(10-15-7-8-18(21(25)29-2)22-20(15)24)11-17(19)14-4-3-5-16(12-14)23(26)27/h3-9,11-12H,10H2,1-2H3,(H,22,24).
What are the key properties of methyl 5-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxo-1H-pyridine-2-carboxylate?
methyl 5-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxo-1H-pyridine-2-carboxylate has a molecular weight of 394.38 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxo-1H-pyridine-2-carboxylate is sourced from PubChem (CID 68786234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).