2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylpyrano[3,2-c]quinolin-5-one

C20H23NO3 — CID 5321316

IUPAC2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylpyrano[3,2-c]quinolin-5-one
SMILESCn1c(=O)c2c(c3ccccc31)OC(C)(C/C=C/C(C)(C)O)C=C2
InChIInChI=1S/C20H23NO3/c1-19(2,23)11-7-12-20(3)13-10-15-17(24-20)14-8-5-6-9-16(14)21(4)18(15)22/h5-11,13,23H,12H2,1-4H3/b11-7+
InChIKeyQEKDXAXUTISDJG-YRNVUSSQSA-N
MW325.41 g/mol
LogP3.42
Rot. Bonds3

About 2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylpyrano[3,2-c]quinolin-5-one

2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylpyrano[3,2-c]quinolin-5-one (PubChem CID 5321316) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylpyrano[3,2-c]quinolin-5-one.

Molecular Properties

Compound Name2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylpyrano[3,2-c]quinolin-5-one
PubChem CID5321316
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylpyrano[3,2-c]quinolin-5-one
SMILESCn1c(=O)c2c(c3ccccc31)OC(C)(C/C=C/C(C)(C)O)C=C2
InChIInChI=1S/C20H23NO3/c1-19(2,23)11-7-12-20(3)13-10-15-17(24-20)14-8-5-6-9-16(14)21(4)18(15)22/h5-11,13,23H,12H2,1-4H3/b11-7+
InChIKeyQEKDXAXUTISDJG-YRNVUSSQSA-N
XLogP3.42
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylpyrano[3,2-c]quinolin-5-one?
The IUPAC name of 2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylpyrano[3,2-c]quinolin-5-one (CID 5321316) is 2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylpyrano[3,2-c]quinolin-5-one.
What is the SMILES notation for 2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylpyrano[3,2-c]quinolin-5-one?
The canonical SMILES for 2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylpyrano[3,2-c]quinolin-5-one is Cn1c(=O)c2c(c3ccccc31)OC(C)(C/C=C/C(C)(C)O)C=C2.
What is the InChIKey of 2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylpyrano[3,2-c]quinolin-5-one?
The InChIKey is QEKDXAXUTISDJG-YRNVUSSQSA-N. The full InChI is InChI=1S/C20H23NO3/c1-19(2,23)11-7-12-20(3)13-10-15-17(24-20)14-8-5-6-9-16(14)21(4)18(15)22/h5-11,13,23H,12H2,1-4H3/b11-7+.
What are the key properties of 2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylpyrano[3,2-c]quinolin-5-one?
2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylpyrano[3,2-c]quinolin-5-one has a molecular weight of 325.41 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylpyrano[3,2-c]quinolin-5-one is sourced from PubChem (CID 5321316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).