5-O-ethyl 3-O-methyl 2-(bromomethyl)-4-(4-nitrophenyl)-6-phenylpyridine-3,5-dicarboxylate

C23H19BrN2O6 — CID 4738285

IUPAC5-O-ethyl 3-O-methyl 2-(bromomethyl)-4-(4-nitrophenyl)-6-phenylpyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nc(CBr)c(C(=O)OC)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H19BrN2O6/c1-3-32-23(28)20-18(14-9-11-16(12-10-14)26(29)30)19(22(27)31-2)17(13-24)25-21(20)15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3
InChIKeyOBWVQSOJVYEIDN-UHFFFAOYSA-N
MW499.32 g/mol
LogP5.18
Rot. Bonds7

About 5-O-ethyl 3-O-methyl 2-(bromomethyl)-4-(4-nitrophenyl)-6-phenylpyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 2-(bromomethyl)-4-(4-nitrophenyl)-6-phenylpyridine-3,5-dicarboxylate (PubChem CID 4738285) has the molecular formula C23H19BrN2O6 and a molecular weight of 499.32 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 2-(bromomethyl)-4-(4-nitrophenyl)-6-phenylpyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 2-(bromomethyl)-4-(4-nitrophenyl)-6-phenylpyridine-3,5-dicarboxylate
PubChem CID4738285
Molecular FormulaC23H19BrN2O6
Molecular Weight499.32 g/mol
Exact Mass498.04
IUPAC Name5-O-ethyl 3-O-methyl 2-(bromomethyl)-4-(4-nitrophenyl)-6-phenylpyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nc(CBr)c(C(=O)OC)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H19BrN2O6/c1-3-32-23(28)20-18(14-9-11-16(12-10-14)26(29)30)19(22(27)31-2)17(13-24)25-21(20)15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3
InChIKeyOBWVQSOJVYEIDN-UHFFFAOYSA-N
XLogP5.18
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.32
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(dimethylamino)-6-(4-nitrophenyl)imino-4-phenyl-1,3-thiazine-5-carboxylate
CID 135033891
3-O-ethyl 5-O-methyl 2-(2-aminoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 10071515
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
trimethyl 6-(4-nitrophenyl)-3-phenylbenzene-1,2,4-tricarboxylate
CID 102205935
diethyl 2-ethyl-4-methyl-6-phenylpyridine-3,5-dicarboxylate
CID 10521182
ethyl 5-cyano-4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
CID 12550723
ethyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-phenylpyridine-3-carboxylate
CID 69445356
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
2-O,3-O-diethyl 4-O-methyl 6-nitroquinoline-2,3,4-tricarboxylate
CID 164677009
ethyl 1-(benzenesulfonyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 57390870
ethyl 3-(4-methylphenyl)-4-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 102360140
ethyl 2-[(2-methyl-5-nitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 60596676

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 2-(bromomethyl)-4-(4-nitrophenyl)-6-phenylpyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 2-(bromomethyl)-4-(4-nitrophenyl)-6-phenylpyridine-3,5-dicarboxylate (CID 4738285) is 5-O-ethyl 3-O-methyl 2-(bromomethyl)-4-(4-nitrophenyl)-6-phenylpyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 2-(bromomethyl)-4-(4-nitrophenyl)-6-phenylpyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 2-(bromomethyl)-4-(4-nitrophenyl)-6-phenylpyridine-3,5-dicarboxylate is CCOC(=O)c1c(-c2ccccc2)nc(CBr)c(C(=O)OC)c1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-O-ethyl 3-O-methyl 2-(bromomethyl)-4-(4-nitrophenyl)-6-phenylpyridine-3,5-dicarboxylate?
The InChIKey is OBWVQSOJVYEIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O6/c1-3-32-23(28)20-18(14-9-11-16(12-10-14)26(29)30)19(22(27)31-2)17(13-24)25-21(20)15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3.
What are the key properties of 5-O-ethyl 3-O-methyl 2-(bromomethyl)-4-(4-nitrophenyl)-6-phenylpyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 2-(bromomethyl)-4-(4-nitrophenyl)-6-phenylpyridine-3,5-dicarboxylate has a molecular weight of 499.32 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 2-(bromomethyl)-4-(4-nitrophenyl)-6-phenylpyridine-3,5-dicarboxylate is sourced from PubChem (CID 4738285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).