3-[3-(1,3-benzodioxol-5-yloxy)propyl]quinazolin-4-one

C18H16N2O4 — CID 60593195

IUPAC3-[3-(1,3-benzodioxol-5-yloxy)propyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1CCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N2O4/c21-18-14-4-1-2-5-15(14)19-11-20(18)8-3-9-22-13-6-7-16-17(10-13)24-12-23-16/h1-2,4-7,10-11H,3,8-9,12H2
InChIKeyKPZCSIZNHAUIEF-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.59
Rot. Bonds5

About 3-[3-(1,3-benzodioxol-5-yloxy)propyl]quinazolin-4-one

3-[3-(1,3-benzodioxol-5-yloxy)propyl]quinazolin-4-one (PubChem CID 60593195) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-[3-(1,3-benzodioxol-5-yloxy)propyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[3-(1,3-benzodioxol-5-yloxy)propyl]quinazolin-4-one
PubChem CID60593195
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name3-[3-(1,3-benzodioxol-5-yloxy)propyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1CCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N2O4/c21-18-14-4-1-2-5-15(14)19-11-20(18)8-3-9-22-13-6-7-16-17(10-13)24-12-23-16/h1-2,4-7,10-11H,3,8-9,12H2
InChIKeyKPZCSIZNHAUIEF-UHFFFAOYSA-N
XLogP2.59
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-methylphenoxy)propyl]quinazolin-4-one
CID 30466913
3-[3-(3-nitrophenoxy)propyl]quinazolin-4-one
CID 2995196
3-(4-oxoquinazolin-3-yl)propyl 3-butoxybenzoate
CID 30338475
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-oxoquinazolin-3-yl)butanamide
CID 4911549
3-(4-oxoquinazolin-3-yl)propyl naphthalene-2-carboxylate
CID 30338758
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 30510117
3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-6-methylquinazolin-4-one
CID 52502459
3-(4-aminobutyl)quinazolin-4-one
CID 28823941
3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one
CID 2216367
3-(1,3-benzodioxol-5-ylmethyl)-6-methoxyquinazolin-4-one
CID 39796688
3-(5-aminopentyl)quinazolin-4-one
CID 54965918
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]quinazolin-4-amine;hydrochloride
CID 24845741

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzodioxol-5-yloxy)propyl]quinazolin-4-one?
The IUPAC name of 3-[3-(1,3-benzodioxol-5-yloxy)propyl]quinazolin-4-one (CID 60593195) is 3-[3-(1,3-benzodioxol-5-yloxy)propyl]quinazolin-4-one.
What is the SMILES notation for 3-[3-(1,3-benzodioxol-5-yloxy)propyl]quinazolin-4-one?
The canonical SMILES for 3-[3-(1,3-benzodioxol-5-yloxy)propyl]quinazolin-4-one is O=c1c2ccccc2ncn1CCCOc1ccc2c(c1)OCO2.
What is the InChIKey of 3-[3-(1,3-benzodioxol-5-yloxy)propyl]quinazolin-4-one?
The InChIKey is KPZCSIZNHAUIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-18-14-4-1-2-5-15(14)19-11-20(18)8-3-9-22-13-6-7-16-17(10-13)24-12-23-16/h1-2,4-7,10-11H,3,8-9,12H2.
What are the key properties of 3-[3-(1,3-benzodioxol-5-yloxy)propyl]quinazolin-4-one?
3-[3-(1,3-benzodioxol-5-yloxy)propyl]quinazolin-4-one has a molecular weight of 324.34 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzodioxol-5-yloxy)propyl]quinazolin-4-one is sourced from PubChem (CID 60593195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).