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

C23H22N2O3 — CID 46906758

IUPAC7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(c1ccccc1)=CC2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H22N2O3/c1-23(2)13-20-22(21(26)14-23)18(15-8-10-17(11-9-15)25(27)28)12-19(24-20)16-6-4-3-5-7-16/h3-12,18,24H,13-14H2,1-2H3
InChIKeyGORGSJPQRKOBBX-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.97
Rot. Bonds3

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

7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one (PubChem CID 46906758) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is 7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one
PubChem CID46906758
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(c1ccccc1)=CC2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H22N2O3/c1-23(2)13-20-22(21(26)14-23)18(15-8-10-17(11-9-15)25(27)28)12-19(24-20)16-6-4-3-5-7-16/h3-12,18,24H,13-14H2,1-2H3
InChIKeyGORGSJPQRKOBBX-UHFFFAOYSA-N
XLogP4.97
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.97
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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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one?
The IUPAC name of 7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one (CID 46906758) is 7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one.
What is the SMILES notation for 7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one?
The canonical SMILES for 7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one is CC1(C)CC(=O)C2=C(C1)NC(c1ccccc1)=CC2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one?
The InChIKey is GORGSJPQRKOBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-23(2)13-20-22(21(26)14-23)18(15-8-10-17(11-9-15)25(27)28)12-19(24-20)16-6-4-3-5-7-16/h3-12,18,24H,13-14H2,1-2H3.
What are the key properties of 7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one?
7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one has a molecular weight of 374.44 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 46906758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).