3-O-ethyl 5-O-methyl 1-methyl-4-(3-nitrophenyl)-2-[(E)-3-oxo-3-phenylprop-1-enyl]-4H-pyridine-3,5-dicarboxylate

C26H24N2O7 — CID 70388043

IUPAC3-O-ethyl 5-O-methyl 1-methyl-4-(3-nitrophenyl)-2-[(E)-3-oxo-3-phenylprop-1-enyl]-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(/C=C/C(=O)c2ccccc2)N(C)C=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H24N2O7/c1-4-35-26(31)24-21(13-14-22(29)17-9-6-5-7-10-17)27(2)16-20(25(30)34-3)23(24)18-11-8-12-19(15-18)28(32)33/h5-16,23H,4H2,1-3H3/b14-13+
InChIKeyHCAGJENBPZQSTJ-BUHFOSPRSA-N
MW476.49 g/mol
LogP3.94
Rot. Bonds8

About 3-O-ethyl 5-O-methyl 1-methyl-4-(3-nitrophenyl)-2-[(E)-3-oxo-3-phenylprop-1-enyl]-4H-pyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 1-methyl-4-(3-nitrophenyl)-2-[(E)-3-oxo-3-phenylprop-1-enyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 70388043) has the molecular formula C26H24N2O7 and a molecular weight of 476.49 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 1-methyl-4-(3-nitrophenyl)-2-[(E)-3-oxo-3-phenylprop-1-enyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 1-methyl-4-(3-nitrophenyl)-2-[(E)-3-oxo-3-phenylprop-1-enyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID70388043
Molecular FormulaC26H24N2O7
Molecular Weight476.49 g/mol
Exact Mass476.16
IUPAC Name3-O-ethyl 5-O-methyl 1-methyl-4-(3-nitrophenyl)-2-[(E)-3-oxo-3-phenylprop-1-enyl]-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(/C=C/C(=O)c2ccccc2)N(C)C=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H24N2O7/c1-4-35-26(31)24-21(13-14-22(29)17-9-6-5-7-10-17)27(2)16-20(25(30)34-3)23(24)18-11-8-12-19(15-18)28(32)33/h5-16,23H,4H2,1-3H3/b14-13+
InChIKeyHCAGJENBPZQSTJ-BUHFOSPRSA-N
XLogP3.94
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

3-O-ethyl 5-O-methyl 2-(3-hydroxy-3-phenylprop-2-enyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70384953
diethyl 4-(3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 3995516
3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 3039506
bis(2,3-dihydroxypropyl) 1,2-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 70357869
ethyl 4-[(E)-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate
CID 52658530
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
1,3-dinitrobenzene;methyl benzoate
CID 174443884
diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-[(E)-1-propanoyloxyprop-1-enyl]-4H-pyridine-3,5-dicarboxylate
CID 21437219
5-O-ethyl 3-O-methyl 2-(methoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887652
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
1-(ethoxymethyl)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 12602968
5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(sulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19823388

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 1-methyl-4-(3-nitrophenyl)-2-[(E)-3-oxo-3-phenylprop-1-enyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 1-methyl-4-(3-nitrophenyl)-2-[(E)-3-oxo-3-phenylprop-1-enyl]-4H-pyridine-3,5-dicarboxylate (CID 70388043) is 3-O-ethyl 5-O-methyl 1-methyl-4-(3-nitrophenyl)-2-[(E)-3-oxo-3-phenylprop-1-enyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 1-methyl-4-(3-nitrophenyl)-2-[(E)-3-oxo-3-phenylprop-1-enyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 1-methyl-4-(3-nitrophenyl)-2-[(E)-3-oxo-3-phenylprop-1-enyl]-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(/C=C/C(=O)c2ccccc2)N(C)C=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-ethyl 5-O-methyl 1-methyl-4-(3-nitrophenyl)-2-[(E)-3-oxo-3-phenylprop-1-enyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is HCAGJENBPZQSTJ-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H24N2O7/c1-4-35-26(31)24-21(13-14-22(29)17-9-6-5-7-10-17)27(2)16-20(25(30)34-3)23(24)18-11-8-12-19(15-18)28(32)33/h5-16,23H,4H2,1-3H3/b14-13+.
What are the key properties of 3-O-ethyl 5-O-methyl 1-methyl-4-(3-nitrophenyl)-2-[(E)-3-oxo-3-phenylprop-1-enyl]-4H-pyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 1-methyl-4-(3-nitrophenyl)-2-[(E)-3-oxo-3-phenylprop-1-enyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 476.49 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl 1-methyl-4-(3-nitrophenyl)-2-[(E)-3-oxo-3-phenylprop-1-enyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 70388043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).