1-[4-(furan-2-yl)-2-methyl-5-nitro-6-phenyl-3,4-dihydropyridin-3-yl]ethanone

C18H16N2O4 — CID 154707974

IUPAC1-[4-(furan-2-yl)-2-methyl-5-nitro-6-phenyl-3,4-dihydropyridin-3-yl]ethanone
SMILESCC(=O)C1C(C)=NC(c2ccccc2)=C([N+](=O)[O-])C1c1ccco1
InChIInChI=1S/C18H16N2O4/c1-11-15(12(2)21)16(14-9-6-10-24-14)18(20(22)23)17(19-11)13-7-4-3-5-8-13/h3-10,15-16H,1-2H3
InChIKeyPHUNJIUFKYJADF-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.69
Rot. Bonds4

About 1-[4-(furan-2-yl)-2-methyl-5-nitro-6-phenyl-3,4-dihydropyridin-3-yl]ethanone

1-[4-(furan-2-yl)-2-methyl-5-nitro-6-phenyl-3,4-dihydropyridin-3-yl]ethanone (PubChem CID 154707974) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 1-[4-(furan-2-yl)-2-methyl-5-nitro-6-phenyl-3,4-dihydropyridin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(furan-2-yl)-2-methyl-5-nitro-6-phenyl-3,4-dihydropyridin-3-yl]ethanone
PubChem CID154707974
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name1-[4-(furan-2-yl)-2-methyl-5-nitro-6-phenyl-3,4-dihydropyridin-3-yl]ethanone
SMILESCC(=O)C1C(C)=NC(c2ccccc2)=C([N+](=O)[O-])C1c1ccco1
InChIInChI=1S/C18H16N2O4/c1-11-15(12(2)21)16(14-9-6-10-24-14)18(20(22)23)17(19-11)13-7-4-3-5-8-13/h3-10,15-16H,1-2H3
InChIKeyPHUNJIUFKYJADF-UHFFFAOYSA-N
XLogP3.69
TPSA85.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-(furan-2-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid
CID 54292899
dimethyl (4S)-4-(furan-2-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 6921053
(4S)-3-acetyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydroindeno[1,2-b]pyridin-5-one
CID 7241233
1-[(4S)-5-acetyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridin-3-yl]ethanone
CID 6940347
(3R)-3-(furan-2-yl)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
CID 95989229
1-[(4S)-5-acetyl-2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridin-3-yl]ethanone
CID 6967168
(3S,4R,5R)-5-(furan-2-yl)-4-nitrothiolan-3-ol
CID 102110345
1-(2-methyl-4-nitro-5-phenyl-1H-pyrrol-3-yl)ethanone
CID 14616639
2-(furan-2-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 4169695
(4S)-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-3-carboxamide
CID 7853618
2-[(1R)-5-methyl-2-nitrocyclohexa-2,4-dien-1-yl]furan
CID 125484491
ethyl 6-(furan-2-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 90759980

Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-yl)-2-methyl-5-nitro-6-phenyl-3,4-dihydropyridin-3-yl]ethanone?
The IUPAC name of 1-[4-(furan-2-yl)-2-methyl-5-nitro-6-phenyl-3,4-dihydropyridin-3-yl]ethanone (CID 154707974) is 1-[4-(furan-2-yl)-2-methyl-5-nitro-6-phenyl-3,4-dihydropyridin-3-yl]ethanone.
What is the SMILES notation for 1-[4-(furan-2-yl)-2-methyl-5-nitro-6-phenyl-3,4-dihydropyridin-3-yl]ethanone?
The canonical SMILES for 1-[4-(furan-2-yl)-2-methyl-5-nitro-6-phenyl-3,4-dihydropyridin-3-yl]ethanone is CC(=O)C1C(C)=NC(c2ccccc2)=C([N+](=O)[O-])C1c1ccco1.
What is the InChIKey of 1-[4-(furan-2-yl)-2-methyl-5-nitro-6-phenyl-3,4-dihydropyridin-3-yl]ethanone?
The InChIKey is PHUNJIUFKYJADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-11-15(12(2)21)16(14-9-6-10-24-14)18(20(22)23)17(19-11)13-7-4-3-5-8-13/h3-10,15-16H,1-2H3.
What are the key properties of 1-[4-(furan-2-yl)-2-methyl-5-nitro-6-phenyl-3,4-dihydropyridin-3-yl]ethanone?
1-[4-(furan-2-yl)-2-methyl-5-nitro-6-phenyl-3,4-dihydropyridin-3-yl]ethanone has a molecular weight of 324.34 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-yl)-2-methyl-5-nitro-6-phenyl-3,4-dihydropyridin-3-yl]ethanone is sourced from PubChem (CID 154707974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).