2-[2-(3-chlorophenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one

C19H16ClNO — CID 11347416

IUPAC2-[2-(3-chlorophenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
SMILESCC1(C)CC(=O)c2ccc(C#Cc3cccc(Cl)c3)nc2C1
InChIInChI=1S/C19H16ClNO/c1-19(2)11-17-16(18(22)12-19)9-8-15(21-17)7-6-13-4-3-5-14(20)10-13/h3-5,8-10H,11-12H2,1-2H3
InChIKeyBTACZNOVTHDNPY-UHFFFAOYSA-N
MW309.80 g/mol
LogP4.29
Rot. Bonds

About 2-[2-(3-chlorophenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one

2-[2-(3-chlorophenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one (PubChem CID 11347416) has the molecular formula C19H16ClNO and a molecular weight of 309.80 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
PubChem CID11347416
Molecular FormulaC19H16ClNO
Molecular Weight309.80 g/mol
Exact Mass309.09
IUPAC Name2-[2-(3-chlorophenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
SMILESCC1(C)CC(=O)c2ccc(C#Cc3cccc(Cl)c3)nc2C1
InChIInChI=1S/C19H16ClNO/c1-19(2)11-17-16(18(22)12-19)9-8-15(21-17)7-6-13-4-3-5-14(20)10-13/h3-5,8-10H,11-12H2,1-2H3
InChIKeyBTACZNOVTHDNPY-UHFFFAOYSA-N
XLogP4.29
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one?
The IUPAC name of 2-[2-(3-chlorophenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one (CID 11347416) is 2-[2-(3-chlorophenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one.
What is the SMILES notation for 2-[2-(3-chlorophenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one?
The canonical SMILES for 2-[2-(3-chlorophenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one is CC1(C)CC(=O)c2ccc(C#Cc3cccc(Cl)c3)nc2C1.
What is the InChIKey of 2-[2-(3-chlorophenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one?
The InChIKey is BTACZNOVTHDNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO/c1-19(2)11-17-16(18(22)12-19)9-8-15(21-17)7-6-13-4-3-5-14(20)10-13/h3-5,8-10H,11-12H2,1-2H3.
What are the key properties of 2-[2-(3-chlorophenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one?
2-[2-(3-chlorophenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one has a molecular weight of 309.80 g/mol, XLogP of 4.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one is sourced from PubChem (CID 11347416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).