2-(1,3-benzodioxol-5-yl)-6-(2-iminopropyl)chromen-4-one

C19H15NO4 — CID 58097562

IUPAC2-(1,3-benzodioxol-5-yl)-6-(2-iminopropyl)chromen-4-one
SMILES[H]/N=C(\C)Cc1ccc2oc(-c3ccc4c(c3)OCO4)cc(=O)c2c1
InChIInChI=1S/C19H15NO4/c1-11(20)6-12-2-4-16-14(7-12)15(21)9-18(24-16)13-3-5-17-19(8-13)23-10-22-17/h2-5,7-9,20H,6,10H2,1H3/b20-11+
InChIKeyGPHSYJSCXCDRAO-RGVLZGJSSA-N
MW321.33 g/mol
LogP3.77
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-6-(2-iminopropyl)chromen-4-one

2-(1,3-benzodioxol-5-yl)-6-(2-iminopropyl)chromen-4-one (PubChem CID 58097562) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-6-(2-iminopropyl)chromen-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-6-(2-iminopropyl)chromen-4-one
PubChem CID58097562
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Name2-(1,3-benzodioxol-5-yl)-6-(2-iminopropyl)chromen-4-one
SMILES[H]/N=C(\C)Cc1ccc2oc(-c3ccc4c(c3)OCO4)cc(=O)c2c1
InChIInChI=1S/C19H15NO4/c1-11(20)6-12-2-4-16-14(7-12)15(21)9-18(24-16)13-3-5-17-19(8-13)23-10-22-17/h2-5,7-9,20H,6,10H2,1H3/b20-11+
InChIKeyGPHSYJSCXCDRAO-RGVLZGJSSA-N
XLogP3.77
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-6-(2-iminopropyl)chromen-4-one
CID 58097558
1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propan-2-one
CID 5319626
6-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one
CID 984016
6-(4-aminophenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
CID 82046503
2-(1,3-benzodioxol-5-yl)-7,8-dimethoxychromen-4-one
CID 11834369
6-ethyl-2-phenylchromen-4-one
CID 10999458
6-ethyl-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 28811781
2-(1,3-benzodioxol-5-yl)-5-methoxyfuro[2,3-h]chromen-4-one
CID 12778488
7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one
CID 11349817
6-benzyl-2-phenylchromen-4-one
CID 90747479
2-(1,3-benzodioxol-5-yl)-1-benzofuran-6-ol
CID 11499814
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,7-dihydroxychromen-4-one
CID 25267158

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-(2-iminopropyl)chromen-4-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-(2-iminopropyl)chromen-4-one (CID 58097562) is 2-(1,3-benzodioxol-5-yl)-6-(2-iminopropyl)chromen-4-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-6-(2-iminopropyl)chromen-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-6-(2-iminopropyl)chromen-4-one is [H]/N=C(\C)Cc1ccc2oc(-c3ccc4c(c3)OCO4)cc(=O)c2c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-6-(2-iminopropyl)chromen-4-one?
The InChIKey is GPHSYJSCXCDRAO-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H15NO4/c1-11(20)6-12-2-4-16-14(7-12)15(21)9-18(24-16)13-3-5-17-19(8-13)23-10-22-17/h2-5,7-9,20H,6,10H2,1H3/b20-11+.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-6-(2-iminopropyl)chromen-4-one?
2-(1,3-benzodioxol-5-yl)-6-(2-iminopropyl)chromen-4-one has a molecular weight of 321.33 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-6-(2-iminopropyl)chromen-4-one is sourced from PubChem (CID 58097562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).