7,7-dimethyl-2-[2-(3-methylphenyl)ethynyl]-6,8-dihydroquinolin-5-one;2-[2-(3-hydroxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one

C59H55N3O5 — CID 69121919

IUPAC7,7-dimethyl-2-[2-(3-methylphenyl)ethynyl]-6,8-dihydroquinolin-5-one;2-[2-(3-hydroxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
SMILESCC1(C)CC(=O)c2ccc(C#Cc3cccc(O)c3)nc2C1.COc1cccc(C#Cc2ccc3c(n2)CC(C)(C)CC3=O)c1.Cc1cccc(C#Cc2ccc3c(n2)CC(C)(C)CC3=O)c1
InChIInChI=1S/C20H19NO2.C20H19NO.C19H17NO2/c1-20(2)12-18-17(19(22)13-20)10-9-15(21-18)8-7-14-5-4-6-16(11-14)23-3;1-14-5-4-6-15(11-14)7-8-16-9-10-17-18(21-16)12-20(2,3)13-19(17)22;1-19(2)11-17-16(18(22)12-19)9-8-14(20-17)7-6-13-4-3-5-15(21)10-13/h4-6,9-11H,12-13H2,1-3H3;4-6,9-11H,12-13H2,1-3H3;3-5,8-10,21H,11-12H2,1-2H3
InChIKeyIDVKKEUPEVTVSA-UHFFFAOYSA-N
MW886.10 g/mol
LogP10.93
Rot. Bonds1

About 7,7-dimethyl-2-[2-(3-methylphenyl)ethynyl]-6,8-dihydroquinolin-5-one;2-[2-(3-hydroxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one

7,7-dimethyl-2-[2-(3-methylphenyl)ethynyl]-6,8-dihydroquinolin-5-one;2-[2-(3-hydroxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one (PubChem CID 69121919) has the molecular formula C59H55N3O5 and a molecular weight of 886.10 g/mol. Its IUPAC name is 7,7-dimethyl-2-[2-(3-methylphenyl)ethynyl]-6,8-dihydroquinolin-5-one;2-[2-(3-hydroxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one.

Molecular Properties

Compound Name7,7-dimethyl-2-[2-(3-methylphenyl)ethynyl]-6,8-dihydroquinolin-5-one;2-[2-(3-hydroxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
PubChem CID69121919
Molecular FormulaC59H55N3O5
Molecular Weight886.10 g/mol
Exact Mass885.41
IUPAC Name7,7-dimethyl-2-[2-(3-methylphenyl)ethynyl]-6,8-dihydroquinolin-5-one;2-[2-(3-hydroxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
SMILESCC1(C)CC(=O)c2ccc(C#Cc3cccc(O)c3)nc2C1.COc1cccc(C#Cc2ccc3c(n2)CC(C)(C)CC3=O)c1.Cc1cccc(C#Cc2ccc3c(n2)CC(C)(C)CC3=O)c1
InChIInChI=1S/C20H19NO2.C20H19NO.C19H17NO2/c1-20(2)12-18-17(19(22)13-20)10-9-15(21-18)8-7-14-5-4-6-16(11-14)23-3;1-14-5-4-6-15(11-14)7-8-16-9-10-17-18(21-16)12-20(2,3)13-19(17)22;1-19(2)11-17-16(18(22)12-19)9-8-14(20-17)7-6-13-4-3-5-15(21)10-13/h4-6,9-11H,12-13H2,1-3H3;4-6,9-11H,12-13H2,1-3H3;3-5,8-10,21H,11-12H2,1-2H3
InChIKeyIDVKKEUPEVTVSA-UHFFFAOYSA-N
XLogP10.93
TPSA119.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.10
LogP ≤ 510.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7,7-dimethyl-2-[2-(3-methylphenyl)ethynyl]-6,8-dihydroquinolin-5-one;2-[2-(3-hydroxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-[2-(3-methylphenyl)ethynyl]-6,8-dihydroquinolin-5-one;2-[2-(3-hydroxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one?
The IUPAC name of 7,7-dimethyl-2-[2-(3-methylphenyl)ethynyl]-6,8-dihydroquinolin-5-one;2-[2-(3-hydroxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one (CID 69121919) is 7,7-dimethyl-2-[2-(3-methylphenyl)ethynyl]-6,8-dihydroquinolin-5-one;2-[2-(3-hydroxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one.
What is the SMILES notation for 7,7-dimethyl-2-[2-(3-methylphenyl)ethynyl]-6,8-dihydroquinolin-5-one;2-[2-(3-hydroxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one?
The canonical SMILES for 7,7-dimethyl-2-[2-(3-methylphenyl)ethynyl]-6,8-dihydroquinolin-5-one;2-[2-(3-hydroxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one is CC1(C)CC(=O)c2ccc(C#Cc3cccc(O)c3)nc2C1.COc1cccc(C#Cc2ccc3c(n2)CC(C)(C)CC3=O)c1.Cc1cccc(C#Cc2ccc3c(n2)CC(C)(C)CC3=O)c1.
What is the InChIKey of 7,7-dimethyl-2-[2-(3-methylphenyl)ethynyl]-6,8-dihydroquinolin-5-one;2-[2-(3-hydroxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one?
The InChIKey is IDVKKEUPEVTVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2.C20H19NO.C19H17NO2/c1-20(2)12-18-17(19(22)13-20)10-9-15(21-18)8-7-14-5-4-6-16(11-14)23-3;1-14-5-4-6-15(11-14)7-8-16-9-10-17-18(21-16)12-20(2,3)13-19(17)22;1-19(2)11-17-16(18(22)12-19)9-8-14(20-17)7-6-13-4-3-5-15(21)10-13/h4-6,9-11H,12-13H2,1-3H3;4-6,9-11H,12-13H2,1-3H3;3-5,8-10,21H,11-12H2,1-2H3.
What are the key properties of 7,7-dimethyl-2-[2-(3-methylphenyl)ethynyl]-6,8-dihydroquinolin-5-one;2-[2-(3-hydroxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one?
7,7-dimethyl-2-[2-(3-methylphenyl)ethynyl]-6,8-dihydroquinolin-5-one;2-[2-(3-hydroxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one has a molecular weight of 886.10 g/mol, XLogP of 10.93, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-[2-(3-methylphenyl)ethynyl]-6,8-dihydroquinolin-5-one;2-[2-(3-hydroxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one;2-[2-(3-methoxyphenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one is sourced from PubChem (CID 69121919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).