5-hydroxy-1-(4-methoxybenzoyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one

C17H21NO4 — CID 18314111

IUPAC5-hydroxy-1-(4-methoxybenzoyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one
SMILESCOc1ccc(C(=O)N2C(=O)CCC3C(O)CCCC32)cc1
InChIInChI=1S/C17H21NO4/c1-22-12-7-5-11(6-8-12)17(21)18-14-3-2-4-15(19)13(14)9-10-16(18)20/h5-8,13-15,19H,2-4,9-10H2,1H3
InChIKeyLLNQBFPQCBEAAR-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.99
Rot. Bonds2

About 5-hydroxy-1-(4-methoxybenzoyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one

5-hydroxy-1-(4-methoxybenzoyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one (PubChem CID 18314111) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 5-hydroxy-1-(4-methoxybenzoyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one.

Molecular Properties

Compound Name5-hydroxy-1-(4-methoxybenzoyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one
PubChem CID18314111
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name5-hydroxy-1-(4-methoxybenzoyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one
SMILESCOc1ccc(C(=O)N2C(=O)CCC3C(O)CCCC32)cc1
InChIInChI=1S/C17H21NO4/c1-22-12-7-5-11(6-8-12)17(21)18-14-3-2-4-15(19)13(14)9-10-16(18)20/h5-8,13-15,19H,2-4,9-10H2,1H3
InChIKeyLLNQBFPQCBEAAR-UHFFFAOYSA-N
XLogP1.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-(4-methoxybenzoyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one?
The IUPAC name of 5-hydroxy-1-(4-methoxybenzoyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one (CID 18314111) is 5-hydroxy-1-(4-methoxybenzoyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one.
What is the SMILES notation for 5-hydroxy-1-(4-methoxybenzoyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one?
The canonical SMILES for 5-hydroxy-1-(4-methoxybenzoyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one is COc1ccc(C(=O)N2C(=O)CCC3C(O)CCCC32)cc1.
What is the InChIKey of 5-hydroxy-1-(4-methoxybenzoyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one?
The InChIKey is LLNQBFPQCBEAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-22-12-7-5-11(6-8-12)17(21)18-14-3-2-4-15(19)13(14)9-10-16(18)20/h5-8,13-15,19H,2-4,9-10H2,1H3.
What are the key properties of 5-hydroxy-1-(4-methoxybenzoyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one?
5-hydroxy-1-(4-methoxybenzoyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one has a molecular weight of 303.36 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-(4-methoxybenzoyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one is sourced from PubChem (CID 18314111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).