1-[5-acetyl-2,6-dimethyl-4-[5-(2-nitrophenyl)furan-2-yl]-1,4-dihydropyridin-3-yl]ethanone

C21H20N2O5 — CID 1345511

IUPAC1-[5-acetyl-2,6-dimethyl-4-[5-(2-nitrophenyl)furan-2-yl]-1,4-dihydropyridin-3-yl]ethanone
SMILESCC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C21H20N2O5/c1-11-19(13(3)24)21(20(14(4)25)12(2)22-11)18-10-9-17(28-18)15-7-5-6-8-16(15)23(26)27/h5-10,21-22H,1-4H3
InChIKeyMAGIPWLHIOMHIJ-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.27
Rot. Bonds5

About 1-[5-acetyl-2,6-dimethyl-4-[5-(2-nitrophenyl)furan-2-yl]-1,4-dihydropyridin-3-yl]ethanone

1-[5-acetyl-2,6-dimethyl-4-[5-(2-nitrophenyl)furan-2-yl]-1,4-dihydropyridin-3-yl]ethanone (PubChem CID 1345511) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 1-[5-acetyl-2,6-dimethyl-4-[5-(2-nitrophenyl)furan-2-yl]-1,4-dihydropyridin-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-acetyl-2,6-dimethyl-4-[5-(2-nitrophenyl)furan-2-yl]-1,4-dihydropyridin-3-yl]ethanone
PubChem CID1345511
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name1-[5-acetyl-2,6-dimethyl-4-[5-(2-nitrophenyl)furan-2-yl]-1,4-dihydropyridin-3-yl]ethanone
SMILESCC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C21H20N2O5/c1-11-19(13(3)24)21(20(14(4)25)12(2)22-11)18-10-9-17(28-18)15-7-5-6-8-16(15)23(26)27/h5-10,21-22H,1-4H3
InChIKeyMAGIPWLHIOMHIJ-UHFFFAOYSA-N
XLogP4.27
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-[5-acetyl-2,6-dimethyl-4-[5-(2-nitrophenyl)furan-2-yl]-1,4-dihydropyridin-3-yl]ethanone?
The IUPAC name of 1-[5-acetyl-2,6-dimethyl-4-[5-(2-nitrophenyl)furan-2-yl]-1,4-dihydropyridin-3-yl]ethanone (CID 1345511) is 1-[5-acetyl-2,6-dimethyl-4-[5-(2-nitrophenyl)furan-2-yl]-1,4-dihydropyridin-3-yl]ethanone.
What is the SMILES notation for 1-[5-acetyl-2,6-dimethyl-4-[5-(2-nitrophenyl)furan-2-yl]-1,4-dihydropyridin-3-yl]ethanone?
The canonical SMILES for 1-[5-acetyl-2,6-dimethyl-4-[5-(2-nitrophenyl)furan-2-yl]-1,4-dihydropyridin-3-yl]ethanone is CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1ccc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of 1-[5-acetyl-2,6-dimethyl-4-[5-(2-nitrophenyl)furan-2-yl]-1,4-dihydropyridin-3-yl]ethanone?
The InChIKey is MAGIPWLHIOMHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-11-19(13(3)24)21(20(14(4)25)12(2)22-11)18-10-9-17(28-18)15-7-5-6-8-16(15)23(26)27/h5-10,21-22H,1-4H3.
What are the key properties of 1-[5-acetyl-2,6-dimethyl-4-[5-(2-nitrophenyl)furan-2-yl]-1,4-dihydropyridin-3-yl]ethanone?
1-[5-acetyl-2,6-dimethyl-4-[5-(2-nitrophenyl)furan-2-yl]-1,4-dihydropyridin-3-yl]ethanone has a molecular weight of 380.40 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-acetyl-2,6-dimethyl-4-[5-(2-nitrophenyl)furan-2-yl]-1,4-dihydropyridin-3-yl]ethanone is sourced from PubChem (CID 1345511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).