2-phenoxyethyl 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate

C27H25N3O5 — CID 67851025

IUPAC2-phenoxyethyl 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate
SMILESCC1=CC(c2ccc(-c3cccc([N+](=O)[O-])c3)nc2)C(C(=O)OCCOc2ccccc2)=C(C)N1
InChIInChI=1S/C27H25N3O5/c1-18-15-24(21-11-12-25(28-17-21)20-7-6-8-22(16-20)30(32)33)26(19(2)29-18)27(31)35-14-13-34-23-9-4-3-5-10-23/h3-12,15-17,24,29H,13-14H2,1-2H3
InChIKeyPHJJBHVTTRGEKZ-UHFFFAOYSA-N
MW471.51 g/mol
LogP5.14
Rot. Bonds8

About 2-phenoxyethyl 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate

2-phenoxyethyl 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate (PubChem CID 67851025) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is 2-phenoxyethyl 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate
PubChem CID67851025
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name2-phenoxyethyl 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate
SMILESCC1=CC(c2ccc(-c3cccc([N+](=O)[O-])c3)nc2)C(C(=O)OCCOc2ccccc2)=C(C)N1
InChIInChI=1S/C27H25N3O5/c1-18-15-24(21-11-12-25(28-17-21)20-7-6-8-22(16-20)30(32)33)26(19(2)29-18)27(31)35-14-13-34-23-9-4-3-5-10-23/h3-12,15-17,24,29H,13-14H2,1-2H3
InChIKeyPHJJBHVTTRGEKZ-UHFFFAOYSA-N
XLogP5.14
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.14
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-phenoxyethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103292
[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate
CID 19107313
4-[(4S)-6-methyl-2-oxo-5-(2-phenoxyethoxycarbonyl)-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate
CID 7219045
butan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 139622100
methyl 4-[6-(1H-indol-5-yl)-3-pyridinyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 67851159
5-[2-(4-acetamidophenoxy)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70085452
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
2-phenoxyethyl (6R)-3-ethyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2167232
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
2-phenoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 19107535
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate
CID 17151457
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of 2-phenoxyethyl 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate (CID 67851025) is 2-phenoxyethyl 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for 2-phenoxyethyl 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 2-phenoxyethyl 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate is CC1=CC(c2ccc(-c3cccc([N+](=O)[O-])c3)nc2)C(C(=O)OCCOc2ccccc2)=C(C)N1.
What is the InChIKey of 2-phenoxyethyl 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate?
The InChIKey is PHJJBHVTTRGEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-18-15-24(21-11-12-25(28-17-21)20-7-6-8-22(16-20)30(32)33)26(19(2)29-18)27(31)35-14-13-34-23-9-4-3-5-10-23/h3-12,15-17,24,29H,13-14H2,1-2H3.
What are the key properties of 2-phenoxyethyl 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate?
2-phenoxyethyl 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate has a molecular weight of 471.51 g/mol, XLogP of 5.14, 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-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 67851025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).