2-[2-(3-hydroxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methylphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-(2-pyridin-3-ylethynyl)-7,8-dihydro-6H-quinolin-5-one

C51H40N4O4 — CID 159486593

IUPAC2-[2-(3-hydroxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methylphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-(2-pyridin-3-ylethynyl)-7,8-dihydro-6H-quinolin-5-one
SMILESCc1cccc(C#Cc2ccc3c(n2)CCCC3=O)c1.O=C1CCCc2nc(C#Cc3cccc(O)c3)ccc21.O=C1CCCc2nc(C#Cc3cccnc3)ccc21
InChIInChI=1S/C18H15NO.C17H13NO2.C16H12N2O/c1-13-4-2-5-14(12-13)8-9-15-10-11-16-17(19-15)6-3-7-18(16)20;19-14-4-1-3-12(11-14)7-8-13-9-10-15-16(18-13)5-2-6-17(15)20;19-16-5-1-4-15-14(16)9-8-13(18-15)7-6-12-3-2-10-17-11-12/h2,4-5,10-12H,3,6-7H2,1H3;1,3-4,9-11,19H,2,5-6H2;2-3,8-11H,1,4-5H2
InChIKeyLXQVNPYBOMPSAM-UHFFFAOYSA-N
MW772.91 g/mol
LogP8.41
Rot. Bonds

About 2-[2-(3-hydroxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methylphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-(2-pyridin-3-ylethynyl)-7,8-dihydro-6H-quinolin-5-one

2-[2-(3-hydroxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methylphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-(2-pyridin-3-ylethynyl)-7,8-dihydro-6H-quinolin-5-one (PubChem CID 159486593) has the molecular formula C51H40N4O4 and a molecular weight of 772.91 g/mol. Its IUPAC name is 2-[2-(3-hydroxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methylphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-(2-pyridin-3-ylethynyl)-7,8-dihydro-6H-quinolin-5-one.

Molecular Properties

Compound Name2-[2-(3-hydroxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methylphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-(2-pyridin-3-ylethynyl)-7,8-dihydro-6H-quinolin-5-one
PubChem CID159486593
Molecular FormulaC51H40N4O4
Molecular Weight772.91 g/mol
Exact Mass772.30
IUPAC Name2-[2-(3-hydroxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methylphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-(2-pyridin-3-ylethynyl)-7,8-dihydro-6H-quinolin-5-one
SMILESCc1cccc(C#Cc2ccc3c(n2)CCCC3=O)c1.O=C1CCCc2nc(C#Cc3cccc(O)c3)ccc21.O=C1CCCc2nc(C#Cc3cccnc3)ccc21
InChIInChI=1S/C18H15NO.C17H13NO2.C16H12N2O/c1-13-4-2-5-14(12-13)8-9-15-10-11-16-17(19-15)6-3-7-18(16)20;19-14-4-1-3-12(11-14)7-8-13-9-10-15-16(18-13)5-2-6-17(15)20;19-16-5-1-4-15-14(16)9-8-13(18-15)7-6-12-3-2-10-17-11-12/h2,4-5,10-12H,3,6-7H2,1H3;1,3-4,9-11,19H,2,5-6H2;2-3,8-11H,1,4-5H2
InChIKeyLXQVNPYBOMPSAM-UHFFFAOYSA-N
XLogP8.41
TPSA123.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.91
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-(3-hydroxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methylphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-(2-pyridin-3-ylethynyl)-7,8-dihydro-6H-quinolin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methylphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-(2-pyridin-3-ylethynyl)-7,8-dihydro-6H-quinolin-5-one?
The IUPAC name of 2-[2-(3-hydroxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methylphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-(2-pyridin-3-ylethynyl)-7,8-dihydro-6H-quinolin-5-one (CID 159486593) is 2-[2-(3-hydroxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methylphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-(2-pyridin-3-ylethynyl)-7,8-dihydro-6H-quinolin-5-one.
What is the SMILES notation for 2-[2-(3-hydroxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methylphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-(2-pyridin-3-ylethynyl)-7,8-dihydro-6H-quinolin-5-one?
The canonical SMILES for 2-[2-(3-hydroxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methylphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-(2-pyridin-3-ylethynyl)-7,8-dihydro-6H-quinolin-5-one is Cc1cccc(C#Cc2ccc3c(n2)CCCC3=O)c1.O=C1CCCc2nc(C#Cc3cccc(O)c3)ccc21.O=C1CCCc2nc(C#Cc3cccnc3)ccc21.
What is the InChIKey of 2-[2-(3-hydroxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methylphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-(2-pyridin-3-ylethynyl)-7,8-dihydro-6H-quinolin-5-one?
The InChIKey is LXQVNPYBOMPSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO.C17H13NO2.C16H12N2O/c1-13-4-2-5-14(12-13)8-9-15-10-11-16-17(19-15)6-3-7-18(16)20;19-14-4-1-3-12(11-14)7-8-13-9-10-15-16(18-13)5-2-6-17(15)20;19-16-5-1-4-15-14(16)9-8-13(18-15)7-6-12-3-2-10-17-11-12/h2,4-5,10-12H,3,6-7H2,1H3;1,3-4,9-11,19H,2,5-6H2;2-3,8-11H,1,4-5H2.
What are the key properties of 2-[2-(3-hydroxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methylphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-(2-pyridin-3-ylethynyl)-7,8-dihydro-6H-quinolin-5-one?
2-[2-(3-hydroxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methylphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-(2-pyridin-3-ylethynyl)-7,8-dihydro-6H-quinolin-5-one has a molecular weight of 772.91 g/mol, XLogP of 8.41, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methylphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-(2-pyridin-3-ylethynyl)-7,8-dihydro-6H-quinolin-5-one is sourced from PubChem (CID 159486593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).