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-phenylethynyl)-7,8-dihydro-6H-quinolin-5-one;2-(2-pyridin-3-ylethynyl)-7,8-dihydro-6H-quinolin-5-one

C68H53N5O5 — CID 173140838

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-phenylethynyl)-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#Cc3ccccc3)ccc21.O=C1CCCc2nc(C#Cc3cccnc3)ccc21
InChIInChI=1S/C18H15NO.C17H13NO2.C17H13NO.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;19-17-8-4-7-16-15(17)12-11-14(18-16)10-9-13-5-2-1-3-6-13;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;1-3,5-6,11-12H,4,7-8H2;2-3,8-11H,1,4-5H2
InChIKeyNYOVPHFEQLYXMD-UHFFFAOYSA-N
MW1020.20 g/mol
LogP11.41
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-phenylethynyl)-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-phenylethynyl)-7,8-dihydro-6H-quinolin-5-one;2-(2-pyridin-3-ylethynyl)-7,8-dihydro-6H-quinolin-5-one (PubChem CID 173140838) has the molecular formula C68H53N5O5 and a molecular weight of 1020.20 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-phenylethynyl)-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-phenylethynyl)-7,8-dihydro-6H-quinolin-5-one;2-(2-pyridin-3-ylethynyl)-7,8-dihydro-6H-quinolin-5-one
PubChem CID173140838
Molecular FormulaC68H53N5O5
Molecular Weight1020.20 g/mol
Exact Mass1019.40
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-phenylethynyl)-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#Cc3ccccc3)ccc21.O=C1CCCc2nc(C#Cc3cccnc3)ccc21
InChIInChI=1S/C18H15NO.C17H13NO2.C17H13NO.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;19-17-8-4-7-16-15(17)12-11-14(18-16)10-9-13-5-2-1-3-6-13;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;1-3,5-6,11-12H,4,7-8H2;2-3,8-11H,1,4-5H2
InChIKeyNYOVPHFEQLYXMD-UHFFFAOYSA-N
XLogP11.41
TPSA152.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001020.20
LogP ≤ 511.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-phenylethynyl)-7,8-dihydro-6H-quinolin-5-one;2-(2-pyridin-3-ylethynyl)-7,8-dihydro-6H-quinolin-5-one with MolForge

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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-phenylethynyl)-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-phenylethynyl)-7,8-dihydro-6H-quinolin-5-one;2-(2-pyridin-3-ylethynyl)-7,8-dihydro-6H-quinolin-5-one (CID 173140838) 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-phenylethynyl)-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-phenylethynyl)-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-phenylethynyl)-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#Cc3ccccc3)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-phenylethynyl)-7,8-dihydro-6H-quinolin-5-one;2-(2-pyridin-3-ylethynyl)-7,8-dihydro-6H-quinolin-5-one?
The InChIKey is NYOVPHFEQLYXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO.C17H13NO2.C17H13NO.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;19-17-8-4-7-16-15(17)12-11-14(18-16)10-9-13-5-2-1-3-6-13;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;1-3,5-6,11-12H,4,7-8H2;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-phenylethynyl)-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-phenylethynyl)-7,8-dihydro-6H-quinolin-5-one;2-(2-pyridin-3-ylethynyl)-7,8-dihydro-6H-quinolin-5-one has a molecular weight of 1020.20 g/mol, XLogP of 11.41, 0 rotatable bonds, 1 hydrogen bond donors, and 10 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-phenylethynyl)-7,8-dihydro-6H-quinolin-5-one;2-(2-pyridin-3-ylethynyl)-7,8-dihydro-6H-quinolin-5-one is sourced from PubChem (CID 173140838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).