2-(6-tert-butyl-5-methoxyquinolin-8-yl)cyclohexa-2,4-dien-1-one

C20H21NO2 — CID 58536770

IUPAC2-(6-tert-butyl-5-methoxyquinolin-8-yl)cyclohexa-2,4-dien-1-one
SMILESCOc1c(C(C)(C)C)cc(C2=CC=CCC2=O)c2ncccc12
InChIInChI=1S/C20H21NO2/c1-20(2,3)16-12-15(13-8-5-6-10-17(13)22)18-14(19(16)23-4)9-7-11-21-18/h5-9,11-12H,10H2,1-4H3
InChIKeyVLIRAARZQDLIEM-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.45
Rot. Bonds2

About 2-(6-tert-butyl-5-methoxyquinolin-8-yl)cyclohexa-2,4-dien-1-one

2-(6-tert-butyl-5-methoxyquinolin-8-yl)cyclohexa-2,4-dien-1-one (PubChem CID 58536770) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-(6-tert-butyl-5-methoxyquinolin-8-yl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-(6-tert-butyl-5-methoxyquinolin-8-yl)cyclohexa-2,4-dien-1-one
PubChem CID58536770
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name2-(6-tert-butyl-5-methoxyquinolin-8-yl)cyclohexa-2,4-dien-1-one
SMILESCOc1c(C(C)(C)C)cc(C2=CC=CCC2=O)c2ncccc12
InChIInChI=1S/C20H21NO2/c1-20(2,3)16-12-15(13-8-5-6-10-17(13)22)18-14(19(16)23-4)9-7-11-21-18/h5-9,11-12H,10H2,1-4H3
InChIKeyVLIRAARZQDLIEM-UHFFFAOYSA-N
XLogP4.45
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-tert-butyl-5-methoxyquinolin-8-yl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 2-(6-tert-butyl-5-methoxyquinolin-8-yl)cyclohexa-2,4-dien-1-one (CID 58536770) is 2-(6-tert-butyl-5-methoxyquinolin-8-yl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-(6-tert-butyl-5-methoxyquinolin-8-yl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-(6-tert-butyl-5-methoxyquinolin-8-yl)cyclohexa-2,4-dien-1-one is COc1c(C(C)(C)C)cc(C2=CC=CCC2=O)c2ncccc12.
What is the InChIKey of 2-(6-tert-butyl-5-methoxyquinolin-8-yl)cyclohexa-2,4-dien-1-one?
The InChIKey is VLIRAARZQDLIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-20(2,3)16-12-15(13-8-5-6-10-17(13)22)18-14(19(16)23-4)9-7-11-21-18/h5-9,11-12H,10H2,1-4H3.
What are the key properties of 2-(6-tert-butyl-5-methoxyquinolin-8-yl)cyclohexa-2,4-dien-1-one?
2-(6-tert-butyl-5-methoxyquinolin-8-yl)cyclohexa-2,4-dien-1-one has a molecular weight of 307.39 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-tert-butyl-5-methoxyquinolin-8-yl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 58536770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).