4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione

C20H13F3N2O5 — CID 5294750

IUPAC4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
SMILESO=C1OCC2=C1C(c1cccc([N+](=O)[O-])c1)CC(=O)N2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H13F3N2O5/c21-20(22,23)12-4-2-5-13(8-12)24-16-10-30-19(27)18(16)15(9-17(24)26)11-3-1-6-14(7-11)25(28)29/h1-8,15H,9-10H2
InChIKeyQHAWXEAHTAPFHY-UHFFFAOYSA-N
MW418.33 g/mol
LogP3.94
Rot. Bonds3

About 4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione

4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione (PubChem CID 5294750) has the molecular formula C20H13F3N2O5 and a molecular weight of 418.33 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione.

Molecular Properties

Compound Name4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
PubChem CID5294750
Molecular FormulaC20H13F3N2O5
Molecular Weight418.33 g/mol
Exact Mass418.08
IUPAC Name4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
SMILESO=C1OCC2=C1C(c1cccc([N+](=O)[O-])c1)CC(=O)N2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H13F3N2O5/c21-20(22,23)12-4-2-5-13(8-12)24-16-10-30-19(27)18(16)15(9-17(24)26)11-3-1-6-14(7-11)25(28)29/h1-8,15H,9-10H2
InChIKeyQHAWXEAHTAPFHY-UHFFFAOYSA-N
XLogP3.94
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 53.94
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

1-(4-fluorophenyl)-4-(3-nitrophenyl)-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
CID 4920417
4-(4-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
CID 4871299
4-(3,4-dimethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
CID 6496396
4-(2,3-dimethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
CID 5294826
(4R)-1-(4-fluorophenyl)-4-(3-nitrophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 1267162
(4S)-1-(3-fluorophenyl)-4-(4-hydroxyphenyl)-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
CID 7619806
(4S)-4-(3-methoxyphenyl)-1-(3-methylphenyl)-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
CID 7597566
(4R)-1-(3-bromophenyl)-4-(4-methylphenyl)-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
CID 7554101
(4R)-7,7-dimethyl-1-(4-methylphenyl)-4-(3-nitrophenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 1267005
7,7-dimethyl-1-(4-methylphenyl)-4-(3-nitrophenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 4540355
(4S)-1-(4-bromophenyl)-4-phenyl-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
CID 7631940
(4R)-4-(4-hydroxy-3-methoxyphenyl)-1-(3-methylphenyl)-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
CID 7426289

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione?
The IUPAC name of 4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione (CID 5294750) is 4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione.
What is the SMILES notation for 4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione?
The canonical SMILES for 4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione is O=C1OCC2=C1C(c1cccc([N+](=O)[O-])c1)CC(=O)N2c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione?
The InChIKey is QHAWXEAHTAPFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O5/c21-20(22,23)12-4-2-5-13(8-12)24-16-10-30-19(27)18(16)15(9-17(24)26)11-3-1-6-14(7-11)25(28)29/h1-8,15H,9-10H2.
What are the key properties of 4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione?
4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione has a molecular weight of 418.33 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione is sourced from PubChem (CID 5294750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).