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

C23H21ClN2O4 — CID 17064133

IUPAC4-(4-chloro-3-nitrophenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCCc1ccc(C2CC(=O)C3=C(C2)NC(=O)CC3c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H21ClN2O4/c1-2-13-3-5-14(6-4-13)16-9-19-23(21(27)11-16)17(12-22(28)25-19)15-7-8-18(24)20(10-15)26(29)30/h3-8,10,16-17H,2,9,11-12H2,1H3,(H,25,28)
InChIKeyUUHVGUCLUANUJS-UHFFFAOYSA-N
MW424.88 g/mol
LogP4.81
Rot. Bonds4

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

4-(4-chloro-3-nitrophenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 17064133) has the molecular formula C23H21ClN2O4 and a molecular weight of 424.88 g/mol. Its IUPAC name is 4-(4-chloro-3-nitrophenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name4-(4-chloro-3-nitrophenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID17064133
Molecular FormulaC23H21ClN2O4
Molecular Weight424.88 g/mol
Exact Mass424.12
IUPAC Name4-(4-chloro-3-nitrophenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCCc1ccc(C2CC(=O)C3=C(C2)NC(=O)CC3c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H21ClN2O4/c1-2-13-3-5-14(6-4-13)16-9-19-23(21(27)11-16)17(12-22(28)25-19)15-7-8-18(24)20(10-15)26(29)30/h3-8,10,16-17H,2,9,11-12H2,1H3,(H,25,28)
InChIKeyUUHVGUCLUANUJS-UHFFFAOYSA-N
XLogP4.81
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 54.81
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-chloro-3-nitrophenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione with MolForge

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Related Compounds

4-(4-chloro-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062722
4-(4-chloro-3-nitrophenyl)-7-[4-(2-methylpropoxy)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063830
7-(3,4-dichlorophenyl)-4-(4-methyl-3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17064400
4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 17312463
(4S,7R)-4-(4-chloro-3-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7412989
(4R,7R)-4-(4-ethylphenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413264
4-(4-methyl-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063005
4-(3,4-dimethoxyphenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062787
7-(4-tert-butylphenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17064569
7-(2-chlorophenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060657
(4S,7R)-4-(3,4-dichlorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645206
7-(4-methylphenyl)-4-(4-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063732

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-nitrophenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of 4-(4-chloro-3-nitrophenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 17064133) is 4-(4-chloro-3-nitrophenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for 4-(4-chloro-3-nitrophenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for 4-(4-chloro-3-nitrophenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is CCc1ccc(C2CC(=O)C3=C(C2)NC(=O)CC3c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-(4-chloro-3-nitrophenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is UUHVGUCLUANUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4/c1-2-13-3-5-14(6-4-13)16-9-19-23(21(27)11-16)17(12-22(28)25-19)15-7-8-18(24)20(10-15)26(29)30/h3-8,10,16-17H,2,9,11-12H2,1H3,(H,25,28).
What are the key properties of 4-(4-chloro-3-nitrophenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
4-(4-chloro-3-nitrophenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 424.88 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-nitrophenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 17064133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).