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

C25H26N2O5 — CID 17063005

IUPAC4-(4-methyl-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCCCOc1ccc(C2CC(=O)C3=C(C2)NC(=O)CC3c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H26N2O5/c1-3-10-32-19-8-6-16(7-9-19)18-11-21-25(23(28)13-18)20(14-24(29)26-21)17-5-4-15(2)22(12-17)27(30)31/h4-9,12,18,20H,3,10-11,13-14H2,1-2H3,(H,26,29)
InChIKeyCHNQODULFIJCBO-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.70
Rot. Bonds6

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

4-(4-methyl-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 17063005) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is 4-(4-methyl-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name4-(4-methyl-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID17063005
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name4-(4-methyl-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCCCOc1ccc(C2CC(=O)C3=C(C2)NC(=O)CC3c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H26N2O5/c1-3-10-32-19-8-6-16(7-9-19)18-11-21-25(23(28)13-18)20(14-24(29)26-21)17-5-4-15(2)22(12-17)27(30)31/h4-9,12,18,20H,3,10-11,13-14H2,1-2H3,(H,26,29)
InChIKeyCHNQODULFIJCBO-UHFFFAOYSA-N
XLogP4.70
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.70
H-Bond Donors ≤ 51
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'}

Analyze 4-(4-methyl-3-nitrophenyl)-7-(4-propoxyphenyl)-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
7-(3,4-dichlorophenyl)-4-(4-methyl-3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17064400
4-naphthalen-2-yl-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17064929
(4R,7R)-7-(4-fluorophenyl)-4-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413243
4-(4-chloro-3-nitrophenyl)-7-[4-(2-methylpropoxy)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063830
4-(3-bromo-4-fluorophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17065070
4-(4-chloro-3-nitrophenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17064133
(4S,7R)-7-(2,5-dimethoxyphenyl)-4-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 41123647
(4R,7S)-7-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 27521656
7-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062174
7-(4-methylphenyl)-4-(4-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063732
(6S,9R)-9-(4-methoxyphenyl)-6-(4-methyl-3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1123131

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of 4-(4-methyl-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 17063005) is 4-(4-methyl-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for 4-(4-methyl-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for 4-(4-methyl-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is CCCOc1ccc(C2CC(=O)C3=C(C2)NC(=O)CC3c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-(4-methyl-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is CHNQODULFIJCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-3-10-32-19-8-6-16(7-9-19)18-11-21-25(23(28)13-18)20(14-24(29)26-21)17-5-4-15(2)22(12-17)27(30)31/h4-9,12,18,20H,3,10-11,13-14H2,1-2H3,(H,26,29).
What are the key properties of 4-(4-methyl-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
4-(4-methyl-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 434.49 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 17063005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).