3-[2-(3-hydroxy-5-methylphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one

C20H19NO2 — CID 56962646

IUPAC3-[2-(3-hydroxy-5-methylphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
SMILESCc1cc(O)cc(C#Cc2cnc3c(c2)C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C20H19NO2/c1-13-6-14(8-16(22)7-13)4-5-15-9-17-18(21-12-15)10-20(2,3)11-19(17)23/h6-9,12,22H,10-11H2,1-3H3
InChIKeyFUAKKTCYAFVLTQ-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.65
Rot. Bonds

About 3-[2-(3-hydroxy-5-methylphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one

3-[2-(3-hydroxy-5-methylphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one (PubChem CID 56962646) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-[2-(3-hydroxy-5-methylphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one.

Molecular Properties

Compound Name3-[2-(3-hydroxy-5-methylphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
PubChem CID56962646
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name3-[2-(3-hydroxy-5-methylphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
SMILESCc1cc(O)cc(C#Cc2cnc3c(c2)C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C20H19NO2/c1-13-6-14(8-16(22)7-13)4-5-15-9-17-18(21-12-15)10-20(2,3)11-19(17)23/h6-9,12,22H,10-11H2,1-3H3
InChIKeyFUAKKTCYAFVLTQ-UHFFFAOYSA-N
XLogP3.65
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-hydroxy-5-methylphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one?
The IUPAC name of 3-[2-(3-hydroxy-5-methylphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one (CID 56962646) is 3-[2-(3-hydroxy-5-methylphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one.
What is the SMILES notation for 3-[2-(3-hydroxy-5-methylphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one?
The canonical SMILES for 3-[2-(3-hydroxy-5-methylphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one is Cc1cc(O)cc(C#Cc2cnc3c(c2)C(=O)CC(C)(C)C3)c1.
What is the InChIKey of 3-[2-(3-hydroxy-5-methylphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one?
The InChIKey is FUAKKTCYAFVLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c1-13-6-14(8-16(22)7-13)4-5-15-9-17-18(21-12-15)10-20(2,3)11-19(17)23/h6-9,12,22H,10-11H2,1-3H3.
What are the key properties of 3-[2-(3-hydroxy-5-methylphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one?
3-[2-(3-hydroxy-5-methylphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one has a molecular weight of 305.38 g/mol, XLogP of 3.65, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-hydroxy-5-methylphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one is sourced from PubChem (CID 56962646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).