4-(4-hydroxy-3-nitrophenyl)-7,7-dimethyl-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one

C23H22N2O4 — CID 102037395

IUPAC4-(4-hydroxy-3-nitrophenyl)-7,7-dimethyl-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(c1ccccc1)=CC2c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C23H22N2O4/c1-23(2)12-18-22(21(27)13-23)16(11-17(24-18)14-6-4-3-5-7-14)15-8-9-20(26)19(10-15)25(28)29/h3-11,16,24,26H,12-13H2,1-2H3
InChIKeyMFSGRQYDALXYNP-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.67
Rot. Bonds3

About 4-(4-hydroxy-3-nitrophenyl)-7,7-dimethyl-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one

4-(4-hydroxy-3-nitrophenyl)-7,7-dimethyl-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one (PubChem CID 102037395) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 4-(4-hydroxy-3-nitrophenyl)-7,7-dimethyl-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name4-(4-hydroxy-3-nitrophenyl)-7,7-dimethyl-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one
PubChem CID102037395
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name4-(4-hydroxy-3-nitrophenyl)-7,7-dimethyl-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(c1ccccc1)=CC2c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C23H22N2O4/c1-23(2)12-18-22(21(27)13-23)16(11-17(24-18)14-6-4-3-5-7-14)15-8-9-20(26)19(10-15)25(28)29/h3-11,16,24,26H,12-13H2,1-2H3
InChIKeyMFSGRQYDALXYNP-UHFFFAOYSA-N
XLogP4.67
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.67
H-Bond Donors ≤ 52
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-hydroxy-3-nitrophenyl)-7,7-dimethyl-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one with MolForge

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Related Compounds

(6R)-6-(4-hydroxy-3-nitrophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 29383135
8,8-dimethyl-3,5-diphenyl-2,5,7,9-tetrahydro-1H-1,2-benzodiazepin-6-one
CID 3353892
4-(2,4-dichlorophenyl)-7,7-dimethyl-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one
CID 122202226
2-(4-bromophenyl)-7,7-dimethyl-4-(4-methylphenyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 102037403
3,3,6,6-tetramethyl-9-(4-methyl-3-nitrophenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 22117822
7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydro-4H-chromen-5-one
CID 102470484
2,7,7-trimethyl-4-phenyl-1,4,6,8-tetrahydroquinolin-5-one
CID 25194423
(5R)-5-(4-hydroxy-3-nitrophenyl)-8,8-dimethyl-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136745490
4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 17312463
6,6-dimethyl-9-(4-nitrophenyl)-2-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one
CID 135929078
(6R)-6-(2-hydroxy-5-nitrophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1290512
(6R)-2-benzoyl-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 42564119

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-3-nitrophenyl)-7,7-dimethyl-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one?
The IUPAC name of 4-(4-hydroxy-3-nitrophenyl)-7,7-dimethyl-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one (CID 102037395) is 4-(4-hydroxy-3-nitrophenyl)-7,7-dimethyl-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one.
What is the SMILES notation for 4-(4-hydroxy-3-nitrophenyl)-7,7-dimethyl-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one?
The canonical SMILES for 4-(4-hydroxy-3-nitrophenyl)-7,7-dimethyl-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one is CC1(C)CC(=O)C2=C(C1)NC(c1ccccc1)=CC2c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-hydroxy-3-nitrophenyl)-7,7-dimethyl-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one?
The InChIKey is MFSGRQYDALXYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-23(2)12-18-22(21(27)13-23)16(11-17(24-18)14-6-4-3-5-7-14)15-8-9-20(26)19(10-15)25(28)29/h3-11,16,24,26H,12-13H2,1-2H3.
What are the key properties of 4-(4-hydroxy-3-nitrophenyl)-7,7-dimethyl-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one?
4-(4-hydroxy-3-nitrophenyl)-7,7-dimethyl-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one has a molecular weight of 390.44 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-3-nitrophenyl)-7,7-dimethyl-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 102037395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).