5-O-benzyl 3-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C24H23N3O9 — CID 13318041

IUPAC5-O-benzyl 3-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCCO[N+](=O)[O-])C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCc2ccccc2)=C(C)N1
InChIInChI=1S/C24H23N3O9/c1-15-20(23(28)34-11-12-36-27(32)33)22(18-9-6-10-19(13-18)26(30)31)21(16(2)25-15)24(29)35-14-17-7-4-3-5-8-17/h3-10,13,22,25H,11-12,14H2,1-2H3
InChIKeyCNEDYFDWBINCFL-UHFFFAOYSA-N
MW497.46 g/mol
LogP3.32
Rot. Bonds10

About 5-O-benzyl 3-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-benzyl 3-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 13318041) has the molecular formula C24H23N3O9 and a molecular weight of 497.46 g/mol. Its IUPAC name is 5-O-benzyl 3-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-benzyl 3-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID13318041
Molecular FormulaC24H23N3O9
Molecular Weight497.46 g/mol
Exact Mass497.14
IUPAC Name5-O-benzyl 3-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCCO[N+](=O)[O-])C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCc2ccccc2)=C(C)N1
InChIInChI=1S/C24H23N3O9/c1-15-20(23(28)34-11-12-36-27(32)33)22(18-9-6-10-19(13-18)26(30)31)21(16(2)25-15)24(29)35-14-17-7-4-3-5-8-17/h3-10,13,22,25H,11-12,14H2,1-2H3
InChIKeyCNEDYFDWBINCFL-UHFFFAOYSA-N
XLogP3.32
TPSA160.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
5-O-benzyl 3-O-(2-cyanoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70514988
bis[2-(4-hydroxyphenyl)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70413045
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
bis(2-aminoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
CID 70103681
5-O-[(4-methoxyphenyl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887809
bis[2-[benzyl(trideuteriomethyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 169444660
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
bis[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70431999
5-O-[2-(dibenzylamino)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 171390228
2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate
CID 98392056
3-O-ethyl 5-O-(2-(125I)iodoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 56932221

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 3-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-benzyl 3-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 13318041) is 5-O-benzyl 3-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 3-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-benzyl 3-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCCO[N+](=O)[O-])C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCc2ccccc2)=C(C)N1.
What is the InChIKey of 5-O-benzyl 3-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is CNEDYFDWBINCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O9/c1-15-20(23(28)34-11-12-36-27(32)33)22(18-9-6-10-19(13-18)26(30)31)21(16(2)25-15)24(29)35-14-17-7-4-3-5-8-17/h3-10,13,22,25H,11-12,14H2,1-2H3.
What are the key properties of 5-O-benzyl 3-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-benzyl 3-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 497.46 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 3-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 13318041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).