3-[7,7-dimethyl-4-(4-methylphenyl)-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid

C25H25NO4 — CID 23999087

IUPAC3-[7,7-dimethyl-4-(4-methylphenyl)-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid
SMILESCc1ccc(C2CC(=O)N(c3cccc(C(=O)O)c3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C25H25NO4/c1-15-7-9-16(10-8-15)19-12-22(28)26(18-6-4-5-17(11-18)24(29)30)20-13-25(2,3)14-21(27)23(19)20/h4-11,19H,12-14H2,1-3H3,(H,29,30)
InChIKeyZJMHQBLQTSHZDW-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.86
Rot. Bonds3

About 3-[7,7-dimethyl-4-(4-methylphenyl)-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid

3-[7,7-dimethyl-4-(4-methylphenyl)-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid (PubChem CID 23999087) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 3-[7,7-dimethyl-4-(4-methylphenyl)-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[7,7-dimethyl-4-(4-methylphenyl)-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid
PubChem CID23999087
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name3-[7,7-dimethyl-4-(4-methylphenyl)-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid
SMILESCc1ccc(C2CC(=O)N(c3cccc(C(=O)O)c3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C25H25NO4/c1-15-7-9-16(10-8-15)19-12-22(28)26(18-6-4-5-17(11-18)24(29)30)20-13-25(2,3)14-21(27)23(19)20/h4-11,19H,12-14H2,1-3H3,(H,29,30)
InChIKeyZJMHQBLQTSHZDW-UHFFFAOYSA-N
XLogP4.86
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[7,7-dimethyl-4-(4-methylphenyl)-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid with MolForge

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Related Compounds

3-[4-(4-methylphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
CID 23773142
(4S)-4-(4-hydroxyphenyl)-7,7-dimethyl-1-phenyl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 26458714
1-(3,5-dimethoxyphenyl)-7,7-dimethyl-4-(4-methylphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 23773222
(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
(4R)-1-(2,4-difluorophenyl)-7,7-dimethyl-4-(4-methylphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 1266716
(4S)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-phenyl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 7426455
1-(3-fluorophenyl)-7,7-dimethyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 5215746
(4R)-1-(3-fluorophenyl)-7,7-dimethyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 1266984
3-[4-[4-(diethylamino)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
CID 23971180
1-(2,5-dimethylphenyl)-7,7-dimethyl-4-(3-methylphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 23999086
4-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 23802345

Frequently Asked Questions

What is the IUPAC name of 3-[7,7-dimethyl-4-(4-methylphenyl)-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid?
The IUPAC name of 3-[7,7-dimethyl-4-(4-methylphenyl)-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid (CID 23999087) is 3-[7,7-dimethyl-4-(4-methylphenyl)-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid.
What is the SMILES notation for 3-[7,7-dimethyl-4-(4-methylphenyl)-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid?
The canonical SMILES for 3-[7,7-dimethyl-4-(4-methylphenyl)-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid is Cc1ccc(C2CC(=O)N(c3cccc(C(=O)O)c3)C3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 3-[7,7-dimethyl-4-(4-methylphenyl)-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid?
The InChIKey is ZJMHQBLQTSHZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-15-7-9-16(10-8-15)19-12-22(28)26(18-6-4-5-17(11-18)24(29)30)20-13-25(2,3)14-21(27)23(19)20/h4-11,19H,12-14H2,1-3H3,(H,29,30).
What are the key properties of 3-[7,7-dimethyl-4-(4-methylphenyl)-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid?
3-[7,7-dimethyl-4-(4-methylphenyl)-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid has a molecular weight of 403.48 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7,7-dimethyl-4-(4-methylphenyl)-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid is sourced from PubChem (CID 23999087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).