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

C22H20N2O4 — CID 17063732

IUPAC7-(4-methylphenyl)-4-(4-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCc1ccc(C2CC(=O)C3=C(C2)NC(=O)CC3c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H20N2O4/c1-13-2-4-14(5-3-13)16-10-19-22(20(25)11-16)18(12-21(26)23-19)15-6-8-17(9-7-15)24(27)28/h2-9,16,18H,10-12H2,1H3,(H,23,26)
InChIKeyDIQRFFGHBCIXIY-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.91
Rot. Bonds3

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

7-(4-methylphenyl)-4-(4-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 17063732) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 7-(4-methylphenyl)-4-(4-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name7-(4-methylphenyl)-4-(4-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID17063732
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name7-(4-methylphenyl)-4-(4-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCc1ccc(C2CC(=O)C3=C(C2)NC(=O)CC3c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H20N2O4/c1-13-2-4-14(5-3-13)16-10-19-22(20(25)11-16)18(12-21(26)23-19)15-6-8-17(9-7-15)24(27)28/h2-9,16,18H,10-12H2,1H3,(H,23,26)
InChIKeyDIQRFFGHBCIXIY-UHFFFAOYSA-N
XLogP3.91
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.91
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'}

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Related Compounds

4-(4-nitrophenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063422
7-(4-methylphenyl)-4-(4-phenylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17064851
(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
(4S,7R)-7-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413646
(4R,7S)-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 872442
7-(3,4-dichlorophenyl)-4-(4-methyl-3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17064400
4-(4-nitrophenyl)piperidine-2,6-dione
CID 53426303
4-(4-hydroxy-3-methoxyphenyl)-7-(4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 6499218
4-(4-chloro-3-nitrophenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17064133
(4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 27525781
(4R,7S)-7-(4-fluorophenyl)-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645073

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)-4-(4-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of 7-(4-methylphenyl)-4-(4-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 17063732) is 7-(4-methylphenyl)-4-(4-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for 7-(4-methylphenyl)-4-(4-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for 7-(4-methylphenyl)-4-(4-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is Cc1ccc(C2CC(=O)C3=C(C2)NC(=O)CC3c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 7-(4-methylphenyl)-4-(4-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is DIQRFFGHBCIXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-13-2-4-14(5-3-13)16-10-19-22(20(25)11-16)18(12-21(26)23-19)15-6-8-17(9-7-15)24(27)28/h2-9,16,18H,10-12H2,1H3,(H,23,26).
What are the key properties of 7-(4-methylphenyl)-4-(4-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
7-(4-methylphenyl)-4-(4-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 376.41 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)-4-(4-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 17063732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).