4-(4-nitrophenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

C21H18N2O4 — CID 17063422

IUPAC4-(4-nitrophenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESO=C1CC(c2ccc([N+](=O)[O-])cc2)C2=C(CC(c3ccccc3)CC2=O)N1
InChIInChI=1S/C21H18N2O4/c24-19-11-15(13-4-2-1-3-5-13)10-18-21(19)17(12-20(25)22-18)14-6-8-16(9-7-14)23(26)27/h1-9,15,17H,10-12H2,(H,22,25)
InChIKeyTXJSFBVHEUOCJL-UHFFFAOYSA-N
MW362.38 g/mol
LogP3.60
Rot. Bonds3

About 4-(4-nitrophenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

4-(4-nitrophenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 17063422) has the molecular formula C21H18N2O4 and a molecular weight of 362.38 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name4-(4-nitrophenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID17063422
Molecular FormulaC21H18N2O4
Molecular Weight362.38 g/mol
Exact Mass362.13
IUPAC Name4-(4-nitrophenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESO=C1CC(c2ccc([N+](=O)[O-])cc2)C2=C(CC(c3ccccc3)CC2=O)N1
InChIInChI=1S/C21H18N2O4/c24-19-11-15(13-4-2-1-3-5-13)10-18-21(19)17(12-20(25)22-18)14-6-8-16(9-7-14)23(26)27/h1-9,15,17H,10-12H2,(H,22,25)
InChIKeyTXJSFBVHEUOCJL-UHFFFAOYSA-N
XLogP3.60
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(4-nitrophenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione with MolForge

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Related Compounds

7-(4-methylphenyl)-4-(4-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063732
(4R,7S)-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 872442
(4R,7S)-7-(4-fluorophenyl)-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645073
(4S,7S)-4-(4-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413045
(4R,7S)-7-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 27521656
7-(4-methylphenyl)-4-(4-phenylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17064851
(4S,7R)-7-(2-chlorophenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 27522072
(4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 27525781
(4S,7R)-4-(3,4-dimethoxyphenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7444195
4-(4-nitrophenyl)piperidine-2,6-dione
CID 53426303
methyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359670
(4R,7R)-4-phenyl-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413986

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of 4-(4-nitrophenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 17063422) is 4-(4-nitrophenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for 4-(4-nitrophenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for 4-(4-nitrophenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is O=C1CC(c2ccc([N+](=O)[O-])cc2)C2=C(CC(c3ccccc3)CC2=O)N1.
What is the InChIKey of 4-(4-nitrophenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is TXJSFBVHEUOCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c24-19-11-15(13-4-2-1-3-5-13)10-18-21(19)17(12-20(25)22-18)14-6-8-16(9-7-14)23(26)27/h1-9,15,17H,10-12H2,(H,22,25).
What are the key properties of 4-(4-nitrophenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
4-(4-nitrophenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 362.38 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 17063422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).