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

C53H43N3O5 — CID 158530278

IUPAC2-[2-(3-hydroxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methylphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one
SMILESCOc1cccc(C#Cc2ccc3c(n2)CCCC3=O)c1.Cc1cccc(C#Cc2ccc3c(n2)CCCC3=O)c1.O=C1CCCc2nc(C#Cc3cccc(O)c3)ccc21
InChIInChI=1S/C18H15NO2.C18H15NO.C17H13NO2/c1-21-15-5-2-4-13(12-15)8-9-14-10-11-16-17(19-14)6-3-7-18(16)20;1-13-4-2-5-14(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/h2,4-5,10-12H,3,6-7H2,1H3;2,4-5,10-12H,3,6-7H2,1H3;1,3-4,9-11,19H,2,5-6H2
InChIKeyHNGXWMVRFQQVCB-UHFFFAOYSA-N
MW801.94 g/mol
LogP9.02
Rot. Bonds1

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

2-[2-(3-hydroxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methylphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one (PubChem CID 158530278) has the molecular formula C53H43N3O5 and a molecular weight of 801.94 g/mol. Its IUPAC name is 2-[2-(3-hydroxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methylphenyl)ethynyl]-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-methoxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methylphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one
PubChem CID158530278
Molecular FormulaC53H43N3O5
Molecular Weight801.94 g/mol
Exact Mass801.32
IUPAC Name2-[2-(3-hydroxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methylphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one
SMILESCOc1cccc(C#Cc2ccc3c(n2)CCCC3=O)c1.Cc1cccc(C#Cc2ccc3c(n2)CCCC3=O)c1.O=C1CCCc2nc(C#Cc3cccc(O)c3)ccc21
InChIInChI=1S/C18H15NO2.C18H15NO.C17H13NO2/c1-21-15-5-2-4-13(12-15)8-9-14-10-11-16-17(19-14)6-3-7-18(16)20;1-13-4-2-5-14(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/h2,4-5,10-12H,3,6-7H2,1H3;2,4-5,10-12H,3,6-7H2,1H3;1,3-4,9-11,19H,2,5-6H2
InChIKeyHNGXWMVRFQQVCB-UHFFFAOYSA-N
XLogP9.02
TPSA119.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.94
LogP ≤ 59.02
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-methoxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methylphenyl)ethynyl]-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-methoxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methylphenyl)ethynyl]-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-methoxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methylphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one (CID 158530278) is 2-[2-(3-hydroxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methylphenyl)ethynyl]-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-methoxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methylphenyl)ethynyl]-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-methoxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methylphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one is COc1cccc(C#Cc2ccc3c(n2)CCCC3=O)c1.Cc1cccc(C#Cc2ccc3c(n2)CCCC3=O)c1.O=C1CCCc2nc(C#Cc3cccc(O)c3)ccc21.
What is the InChIKey of 2-[2-(3-hydroxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methylphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one?
The InChIKey is HNGXWMVRFQQVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2.C18H15NO.C17H13NO2/c1-21-15-5-2-4-13(12-15)8-9-14-10-11-16-17(19-14)6-3-7-18(16)20;1-13-4-2-5-14(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/h2,4-5,10-12H,3,6-7H2,1H3;2,4-5,10-12H,3,6-7H2,1H3;1,3-4,9-11,19H,2,5-6H2.
What are the key properties of 2-[2-(3-hydroxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methylphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one?
2-[2-(3-hydroxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methylphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one has a molecular weight of 801.94 g/mol, XLogP of 9.02, 1 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-methoxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methylphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one is sourced from PubChem (CID 158530278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).