1-[3-(6-bromo-2-methylquinolin-4-yl)phenyl]prop-2-en-1-one;ethane

C21H20BrNO — CID 168915019

IUPAC1-[3-(6-bromo-2-methylquinolin-4-yl)phenyl]prop-2-en-1-one;ethane
SMILESC=CC(=O)c1cccc(-c2cc(C)nc3ccc(Br)cc23)c1.CC
InChIInChI=1S/C19H14BrNO.C2H6/c1-3-19(22)14-6-4-5-13(10-14)16-9-12(2)21-18-8-7-15(20)11-17(16)18;1-2/h3-11H,1H2,2H3;1-2H3
InChIKeyBQCYPKLRXLHZPL-UHFFFAOYSA-N
MW382.30 g/mol
LogP6.37
Rot. Bonds3

About 1-[3-(6-bromo-2-methylquinolin-4-yl)phenyl]prop-2-en-1-one;ethane

1-[3-(6-bromo-2-methylquinolin-4-yl)phenyl]prop-2-en-1-one;ethane (PubChem CID 168915019) has the molecular formula C21H20BrNO and a molecular weight of 382.30 g/mol. Its IUPAC name is 1-[3-(6-bromo-2-methylquinolin-4-yl)phenyl]prop-2-en-1-one;ethane.

Molecular Properties

Compound Name1-[3-(6-bromo-2-methylquinolin-4-yl)phenyl]prop-2-en-1-one;ethane
PubChem CID168915019
Molecular FormulaC21H20BrNO
Molecular Weight382.30 g/mol
Exact Mass381.07
IUPAC Name1-[3-(6-bromo-2-methylquinolin-4-yl)phenyl]prop-2-en-1-one;ethane
SMILESC=CC(=O)c1cccc(-c2cc(C)nc3ccc(Br)cc23)c1.CC
InChIInChI=1S/C19H14BrNO.C2H6/c1-3-19(22)14-6-4-5-13(10-14)16-9-12(2)21-18-8-7-15(20)11-17(16)18;1-2/h3-11H,1H2,2H3;1-2H3
InChIKeyBQCYPKLRXLHZPL-UHFFFAOYSA-N
XLogP6.37
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.30
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-bromo-2-methylquinolin-4-yl)phenyl]prop-2-en-1-one;ethane?
The IUPAC name of 1-[3-(6-bromo-2-methylquinolin-4-yl)phenyl]prop-2-en-1-one;ethane (CID 168915019) is 1-[3-(6-bromo-2-methylquinolin-4-yl)phenyl]prop-2-en-1-one;ethane.
What is the SMILES notation for 1-[3-(6-bromo-2-methylquinolin-4-yl)phenyl]prop-2-en-1-one;ethane?
The canonical SMILES for 1-[3-(6-bromo-2-methylquinolin-4-yl)phenyl]prop-2-en-1-one;ethane is C=CC(=O)c1cccc(-c2cc(C)nc3ccc(Br)cc23)c1.CC.
What is the InChIKey of 1-[3-(6-bromo-2-methylquinolin-4-yl)phenyl]prop-2-en-1-one;ethane?
The InChIKey is BQCYPKLRXLHZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrNO.C2H6/c1-3-19(22)14-6-4-5-13(10-14)16-9-12(2)21-18-8-7-15(20)11-17(16)18;1-2/h3-11H,1H2,2H3;1-2H3.
What are the key properties of 1-[3-(6-bromo-2-methylquinolin-4-yl)phenyl]prop-2-en-1-one;ethane?
1-[3-(6-bromo-2-methylquinolin-4-yl)phenyl]prop-2-en-1-one;ethane has a molecular weight of 382.30 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-bromo-2-methylquinolin-4-yl)phenyl]prop-2-en-1-one;ethane is sourced from PubChem (CID 168915019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).