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

C52H39ClFN3O4 — CID 69122333

IUPAC2-[2-(3-chlorophenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-fluorophenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one
SMILESCOc1cccc(C#Cc2ccc3c(n2)CCCC3=O)c1.O=C1CCCc2nc(C#Cc3cccc(Cl)c3)ccc21.O=C1CCCc2nc(C#Cc3cccc(F)c3)ccc21
InChIInChI=1S/C18H15NO2.C17H12ClNO.C17H12FNO/c1-21-15-5-2-4-13(12-15)8-9-14-10-11-16-17(19-14)6-3-7-18(16)20;2*18-13-4-1-3-12(11-13)7-8-14-9-10-15-16(19-14)5-2-6-17(15)20/h2,4-5,10-12H,3,6-7H2,1H3;2*1,3-4,9-11H,2,5-6H2
InChIKeyNNEGCQACCNHDMM-UHFFFAOYSA-N
MW824.35 g/mol
LogP9.80
Rot. Bonds1

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

2-[2-(3-chlorophenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-fluorophenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one (PubChem CID 69122333) has the molecular formula C52H39ClFN3O4 and a molecular weight of 824.35 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-fluorophenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-fluorophenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one
PubChem CID69122333
Molecular FormulaC52H39ClFN3O4
Molecular Weight824.35 g/mol
Exact Mass823.26
IUPAC Name2-[2-(3-chlorophenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-fluorophenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one
SMILESCOc1cccc(C#Cc2ccc3c(n2)CCCC3=O)c1.O=C1CCCc2nc(C#Cc3cccc(Cl)c3)ccc21.O=C1CCCc2nc(C#Cc3cccc(F)c3)ccc21
InChIInChI=1S/C18H15NO2.C17H12ClNO.C17H12FNO/c1-21-15-5-2-4-13(12-15)8-9-14-10-11-16-17(19-14)6-3-7-18(16)20;2*18-13-4-1-3-12(11-13)7-8-14-9-10-15-16(19-14)5-2-6-17(15)20/h2,4-5,10-12H,3,6-7H2,1H3;2*1,3-4,9-11H,2,5-6H2
InChIKeyNNEGCQACCNHDMM-UHFFFAOYSA-N
XLogP9.80
TPSA99.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.35
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-(3-chlorophenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-fluorophenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-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-chlorophenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-fluorophenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one?
The IUPAC name of 2-[2-(3-chlorophenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-fluorophenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one (CID 69122333) is 2-[2-(3-chlorophenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-fluorophenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one.
What is the SMILES notation for 2-[2-(3-chlorophenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-fluorophenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one?
The canonical SMILES for 2-[2-(3-chlorophenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-fluorophenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one is COc1cccc(C#Cc2ccc3c(n2)CCCC3=O)c1.O=C1CCCc2nc(C#Cc3cccc(Cl)c3)ccc21.O=C1CCCc2nc(C#Cc3cccc(F)c3)ccc21.
What is the InChIKey of 2-[2-(3-chlorophenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-fluorophenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one?
The InChIKey is NNEGCQACCNHDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2.C17H12ClNO.C17H12FNO/c1-21-15-5-2-4-13(12-15)8-9-14-10-11-16-17(19-14)6-3-7-18(16)20;2*18-13-4-1-3-12(11-13)7-8-14-9-10-15-16(19-14)5-2-6-17(15)20/h2,4-5,10-12H,3,6-7H2,1H3;2*1,3-4,9-11H,2,5-6H2.
What are the key properties of 2-[2-(3-chlorophenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-fluorophenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one?
2-[2-(3-chlorophenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-fluorophenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one has a molecular weight of 824.35 g/mol, XLogP of 9.80, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-fluorophenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one is sourced from PubChem (CID 69122333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).