dibenzyl 4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C27H22N2O6 — CID 5227652

IUPACdibenzyl 4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESO=C(OCc1ccccc1)C1=CNC=C(C(=O)OCc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H22N2O6/c30-26(34-17-19-8-3-1-4-9-19)23-15-28-16-24(27(31)35-18-20-10-5-2-6-11-20)25(23)21-12-7-13-22(14-21)29(32)33/h1-16,25,28H,17-18H2
InChIKeyGMDAPUBOFJXRMO-UHFFFAOYSA-N
MW470.48 g/mol
LogP4.54
Rot. Bonds8

About dibenzyl 4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

dibenzyl 4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 5227652) has the molecular formula C27H22N2O6 and a molecular weight of 470.48 g/mol. Its IUPAC name is dibenzyl 4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID5227652
Molecular FormulaC27H22N2O6
Molecular Weight470.48 g/mol
Exact Mass470.15
IUPAC Namedibenzyl 4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESO=C(OCc1ccccc1)C1=CNC=C(C(=O)OCc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H22N2O6/c30-26(34-17-19-8-3-1-4-9-19)23-15-28-16-24(27(31)35-18-20-10-5-2-6-11-20)25(23)21-12-7-13-22(14-21)29(32)33/h1-16,25,28H,17-18H2
InChIKeyGMDAPUBOFJXRMO-UHFFFAOYSA-N
XLogP4.54
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-O-benzyl 3-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 13318041
3-O-[(3R)-1-benzylpiperidin-3-yl] 5-O-methyl (4R)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 71578851
5-O-benzyl 3-O-(2-cyanoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70514988
benzyl 3-(3-nitrophenyl)propanoate
CID 155323351
benzyl (2S)-2-amino-2-(3-nitrophenyl)acetate
CID 141214961
5-O-[(4-methoxyphenyl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887809
diethyl 4-(3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 3995516
5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid
CID 137455752
benzyl N-(3-nitroanilino)carbamate
CID 11414973
(3-nitrophenyl)methyl 3-phenoxybenzoate
CID 2097644
benzyl 7-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864981
benzyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1361747

Frequently Asked Questions

What is the IUPAC name of dibenzyl 4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dibenzyl 4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 5227652) is dibenzyl 4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dibenzyl 4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dibenzyl 4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is O=C(OCc1ccccc1)C1=CNC=C(C(=O)OCc2ccccc2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of dibenzyl 4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is GMDAPUBOFJXRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O6/c30-26(34-17-19-8-3-1-4-9-19)23-15-28-16-24(27(31)35-18-20-10-5-2-6-11-20)25(23)21-12-7-13-22(14-21)29(32)33/h1-16,25,28H,17-18H2.
What are the key properties of dibenzyl 4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
dibenzyl 4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 470.48 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 5227652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).