2-[4-(1,3-benzodioxol-5-yl)butyl]-1H-quinolin-4-one

C20H19NO3 — CID 6325654

IUPAC2-[4-(1,3-benzodioxol-5-yl)butyl]-1H-quinolin-4-one
SMILESO=c1cc(CCCCc2ccc3c(c2)OCO3)[nH]c2ccccc12
InChIInChI=1S/C20H19NO3/c22-18-12-15(21-17-8-4-3-7-16(17)18)6-2-1-5-14-9-10-19-20(11-14)24-13-23-19/h3-4,7-12H,1-2,5-6,13H2,(H,21,22)
InChIKeyWVIITJBBQPBPEB-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.82
Rot. Bonds5

About 2-[4-(1,3-benzodioxol-5-yl)butyl]-1H-quinolin-4-one

2-[4-(1,3-benzodioxol-5-yl)butyl]-1H-quinolin-4-one (PubChem CID 6325654) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)butyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)butyl]-1H-quinolin-4-one
PubChem CID6325654
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)butyl]-1H-quinolin-4-one
SMILESO=c1cc(CCCCc2ccc3c(c2)OCO3)[nH]c2ccccc12
InChIInChI=1S/C20H19NO3/c22-18-12-15(21-17-8-4-3-7-16(17)18)6-2-1-5-14-9-10-19-20(11-14)24-13-23-19/h3-4,7-12H,1-2,5-6,13H2,(H,21,22)
InChIKeyWVIITJBBQPBPEB-UHFFFAOYSA-N
XLogP3.82
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)butyl]-1H-quinolin-4-one?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)butyl]-1H-quinolin-4-one (CID 6325654) is 2-[4-(1,3-benzodioxol-5-yl)butyl]-1H-quinolin-4-one.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)butyl]-1H-quinolin-4-one?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)butyl]-1H-quinolin-4-one is O=c1cc(CCCCc2ccc3c(c2)OCO3)[nH]c2ccccc12.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)butyl]-1H-quinolin-4-one?
The InChIKey is WVIITJBBQPBPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c22-18-12-15(21-17-8-4-3-7-16(17)18)6-2-1-5-14-9-10-19-20(11-14)24-13-23-19/h3-4,7-12H,1-2,5-6,13H2,(H,21,22).
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)butyl]-1H-quinolin-4-one?
2-[4-(1,3-benzodioxol-5-yl)butyl]-1H-quinolin-4-one has a molecular weight of 321.38 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)butyl]-1H-quinolin-4-one is sourced from PubChem (CID 6325654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).