2-phenoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate

C27H27N3O5 — CID 19107535

IUPAC2-phenoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCC1=CC(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCOc2ccccc2)C(C)(c2cccnc2)N1
InChIInChI=1S/C27H27N3O5/c1-19-16-24(20-8-6-10-22(17-20)30(32)33)25(27(2,29-19)21-9-7-13-28-18-21)26(31)35-15-14-34-23-11-4-3-5-12-23/h3-13,16-18,24-25,29H,14-15H2,1-2H3
InChIKeyQYIDGGXNDQEPRT-UHFFFAOYSA-N
MW473.53 g/mol
LogP4.73
Rot. Bonds8

About 2-phenoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate

2-phenoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 19107535) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-phenoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID19107535
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name2-phenoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCC1=CC(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCOc2ccccc2)C(C)(c2cccnc2)N1
InChIInChI=1S/C27H27N3O5/c1-19-16-24(20-8-6-10-22(17-20)30(32)33)25(27(2,29-19)21-9-7-13-28-18-21)26(31)35-15-14-34-23-11-4-3-5-12-23/h3-13,16-18,24-25,29H,14-15H2,1-2H3
InChIKeyQYIDGGXNDQEPRT-UHFFFAOYSA-N
XLogP4.73
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-cyanoethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 19107323
3-phenylprop-2-enyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 67850930
methyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridazin-4-yl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 67850745
2-phenoxyethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103292
2-phenoxyethyl 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate
CID 67851025
1-nitro-3-(2-phenoxyethyl)benzene
CID 54538108
[2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridin-3-yl]-phenylmethanone
CID 14998955
3-O-[2-[4-(2-hydroxyethoxy)phenyl]ethyl] 5-O-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70434766
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
5-O-[2-[4-(2-aminoethyl)phenoxy]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70393862
5-[2-(4-acetamidophenoxy)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70085452
bis(3-pyridin-4-ylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 25140142

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of 2-phenoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate (CID 19107535) is 2-phenoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for 2-phenoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for 2-phenoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate is CC1=CC(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCOc2ccccc2)C(C)(c2cccnc2)N1.
What is the InChIKey of 2-phenoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is QYIDGGXNDQEPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-19-16-24(20-8-6-10-22(17-20)30(32)33)25(27(2,29-19)21-9-7-13-28-18-21)26(31)35-15-14-34-23-11-4-3-5-12-23/h3-13,16-18,24-25,29H,14-15H2,1-2H3.
What are the key properties of 2-phenoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate?
2-phenoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 473.53 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 19107535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).