3,7,7-trimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydroquinolin-5-one

C24H22N2O3 — CID 102112501

IUPAC3,7,7-trimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydroquinolin-5-one
SMILESCc1c(-c2ccccc2)nc2c(c1-c1ccc([N+](=O)[O-])cc1)C(=O)CC(C)(C)C2
InChIInChI=1S/C24H22N2O3/c1-15-21(16-9-11-18(12-10-16)26(28)29)22-19(13-24(2,3)14-20(22)27)25-23(15)17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3
InChIKeyKLQWIOYUOCTRIK-UHFFFAOYSA-N
MW386.45 g/mol
LogP5.79
Rot. Bonds3

About 3,7,7-trimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydroquinolin-5-one

3,7,7-trimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydroquinolin-5-one (PubChem CID 102112501) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is 3,7,7-trimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydroquinolin-5-one.

Molecular Properties

Compound Name3,7,7-trimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydroquinolin-5-one
PubChem CID102112501
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name3,7,7-trimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydroquinolin-5-one
SMILESCc1c(-c2ccccc2)nc2c(c1-c1ccc([N+](=O)[O-])cc1)C(=O)CC(C)(C)C2
InChIInChI=1S/C24H22N2O3/c1-15-21(16-9-11-18(12-10-16)26(28)29)22-19(13-24(2,3)14-20(22)27)25-23(15)17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3
InChIKeyKLQWIOYUOCTRIK-UHFFFAOYSA-N
XLogP5.79
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.79
H-Bond Donors ≤ 50
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 3,7,7-trimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydroquinolin-5-one?
The IUPAC name of 3,7,7-trimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydroquinolin-5-one (CID 102112501) is 3,7,7-trimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydroquinolin-5-one.
What is the SMILES notation for 3,7,7-trimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydroquinolin-5-one?
The canonical SMILES for 3,7,7-trimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydroquinolin-5-one is Cc1c(-c2ccccc2)nc2c(c1-c1ccc([N+](=O)[O-])cc1)C(=O)CC(C)(C)C2.
What is the InChIKey of 3,7,7-trimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydroquinolin-5-one?
The InChIKey is KLQWIOYUOCTRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-15-21(16-9-11-18(12-10-16)26(28)29)22-19(13-24(2,3)14-20(22)27)25-23(15)17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3.
What are the key properties of 3,7,7-trimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydroquinolin-5-one?
3,7,7-trimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydroquinolin-5-one has a molecular weight of 386.45 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,7-trimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydroquinolin-5-one is sourced from PubChem (CID 102112501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).