3-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]-2H-chromeno[4,3-b][1,4]oxazin-5-one

C22H19NO6 — CID 171804089

IUPAC3-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]-2H-chromeno[4,3-b][1,4]oxazin-5-one
SMILESO=c1oc2ccccc2c2c1N=C(CCCOCc1ccc3c(c1)OCO3)CO2
InChIInChI=1S/C22H19NO6/c24-22-20-21(16-5-1-2-6-17(16)29-22)26-12-15(23-20)4-3-9-25-11-14-7-8-18-19(10-14)28-13-27-18/h1-2,5-8,10H,3-4,9,11-13H2
InChIKeyIEUGOHLSSLWCSI-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.98
Rot. Bonds6

About 3-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]-2H-chromeno[4,3-b][1,4]oxazin-5-one

3-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]-2H-chromeno[4,3-b][1,4]oxazin-5-one (PubChem CID 171804089) has the molecular formula C22H19NO6 and a molecular weight of 393.40 g/mol. Its IUPAC name is 3-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]-2H-chromeno[4,3-b][1,4]oxazin-5-one.

Molecular Properties

Compound Name3-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]-2H-chromeno[4,3-b][1,4]oxazin-5-one
PubChem CID171804089
Molecular FormulaC22H19NO6
Molecular Weight393.40 g/mol
Exact Mass393.12
IUPAC Name3-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]-2H-chromeno[4,3-b][1,4]oxazin-5-one
SMILESO=c1oc2ccccc2c2c1N=C(CCCOCc1ccc3c(c1)OCO3)CO2
InChIInChI=1S/C22H19NO6/c24-22-20-21(16-5-1-2-6-17(16)29-22)26-12-15(23-20)4-3-9-25-11-14-7-8-18-19(10-14)28-13-27-18/h1-2,5-8,10H,3-4,9,11-13H2
InChIKeyIEUGOHLSSLWCSI-UHFFFAOYSA-N
XLogP3.98
TPSA79.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]-2H-chromeno[4,3-b][1,4]oxazin-5-one?
The IUPAC name of 3-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]-2H-chromeno[4,3-b][1,4]oxazin-5-one (CID 171804089) is 3-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]-2H-chromeno[4,3-b][1,4]oxazin-5-one.
What is the SMILES notation for 3-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]-2H-chromeno[4,3-b][1,4]oxazin-5-one?
The canonical SMILES for 3-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]-2H-chromeno[4,3-b][1,4]oxazin-5-one is O=c1oc2ccccc2c2c1N=C(CCCOCc1ccc3c(c1)OCO3)CO2.
What is the InChIKey of 3-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]-2H-chromeno[4,3-b][1,4]oxazin-5-one?
The InChIKey is IEUGOHLSSLWCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO6/c24-22-20-21(16-5-1-2-6-17(16)29-22)26-12-15(23-20)4-3-9-25-11-14-7-8-18-19(10-14)28-13-27-18/h1-2,5-8,10H,3-4,9,11-13H2.
What are the key properties of 3-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]-2H-chromeno[4,3-b][1,4]oxazin-5-one?
3-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]-2H-chromeno[4,3-b][1,4]oxazin-5-one has a molecular weight of 393.40 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]-2H-chromeno[4,3-b][1,4]oxazin-5-one is sourced from PubChem (CID 171804089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).