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;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethynyl]phenol

C68H55N5O4 — CID 157432984

IUPAC2-[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;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethynyl]phenol
SMILESCc1cccc(C#Cc2ccc3c(n2)CCCC3=O)c1.O=C1CCCc2nc(C#Cc3ccccc3)ccc21.O=C1CCCc2nc(C#Cc3cccnc3)ccc21.Oc1cccc(C#Cc2ccc3c(n2)CCCC3)c1
InChIInChI=1S/C18H15NO.C17H15NO.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;19-16-6-3-4-13(12-16)8-10-15-11-9-14-5-1-2-7-17(14)18-15;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;3-4,6,9,11-12,19H,1-2,5,7H2;1-3,5-6,11-12H,4,7-8H2;2-3,8-11H,1,4-5H2
InChIKeyBQTOSABCHWSCJC-UHFFFAOYSA-N
MW1006.22 g/mol
LogP11.77
Rot. Bonds

About 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;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethynyl]phenol

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;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethynyl]phenol (PubChem CID 157432984) has the molecular formula C68H55N5O4 and a molecular weight of 1006.22 g/mol. Its IUPAC name is 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;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethynyl]phenol.

Molecular Properties

Compound Name2-[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;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethynyl]phenol
PubChem CID157432984
Molecular FormulaC68H55N5O4
Molecular Weight1006.22 g/mol
Exact Mass1005.43
IUPAC Name2-[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;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethynyl]phenol
SMILESCc1cccc(C#Cc2ccc3c(n2)CCCC3=O)c1.O=C1CCCc2nc(C#Cc3ccccc3)ccc21.O=C1CCCc2nc(C#Cc3cccnc3)ccc21.Oc1cccc(C#Cc2ccc3c(n2)CCCC3)c1
InChIInChI=1S/C18H15NO.C17H15NO.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;19-16-6-3-4-13(12-16)8-10-15-11-9-14-5-1-2-7-17(14)18-15;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;3-4,6,9,11-12,19H,1-2,5,7H2;1-3,5-6,11-12H,4,7-8H2;2-3,8-11H,1,4-5H2
InChIKeyBQTOSABCHWSCJC-UHFFFAOYSA-N
XLogP11.77
TPSA135.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.22
LogP ≤ 511.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethynyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethynyl]phenol?
The IUPAC name of 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;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethynyl]phenol (CID 157432984) is 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;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethynyl]phenol.
What is the SMILES notation for 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;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethynyl]phenol?
The canonical SMILES for 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;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethynyl]phenol is Cc1cccc(C#Cc2ccc3c(n2)CCCC3=O)c1.O=C1CCCc2nc(C#Cc3ccccc3)ccc21.O=C1CCCc2nc(C#Cc3cccnc3)ccc21.Oc1cccc(C#Cc2ccc3c(n2)CCCC3)c1.
What is the InChIKey of 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;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethynyl]phenol?
The InChIKey is BQTOSABCHWSCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO.C17H15NO.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;19-16-6-3-4-13(12-16)8-10-15-11-9-14-5-1-2-7-17(14)18-15;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;3-4,6,9,11-12,19H,1-2,5,7H2;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-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;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethynyl]phenol?
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;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethynyl]phenol has a molecular weight of 1006.22 g/mol, XLogP of 11.77, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethynyl]phenol is sourced from PubChem (CID 157432984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).