3-[2-(3a,4-dihydro-1,3-benzodioxol-5-yl)-2-oxoethoxy]benzo[c]chromen-6-one

C22H16O6 — CID 123262895

IUPAC3-[2-(3a,4-dihydro-1,3-benzodioxol-5-yl)-2-oxoethoxy]benzo[c]chromen-6-one
SMILESO=C(COc1ccc2c(c1)oc(=O)c1ccccc12)C1=CC=C2OCOC2C1
InChIInChI=1S/C22H16O6/c23-18(13-5-8-19-21(9-13)27-12-26-19)11-25-14-6-7-16-15-3-1-2-4-17(15)22(24)28-20(16)10-14/h1-8,10,21H,9,11-12H2
InChIKeyGAPNEDWCOFIZLJ-UHFFFAOYSA-N
MW376.36 g/mol
LogP3.48
Rot. Bonds4

About 3-[2-(3a,4-dihydro-1,3-benzodioxol-5-yl)-2-oxoethoxy]benzo[c]chromen-6-one

3-[2-(3a,4-dihydro-1,3-benzodioxol-5-yl)-2-oxoethoxy]benzo[c]chromen-6-one (PubChem CID 123262895) has the molecular formula C22H16O6 and a molecular weight of 376.36 g/mol. Its IUPAC name is 3-[2-(3a,4-dihydro-1,3-benzodioxol-5-yl)-2-oxoethoxy]benzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[2-(3a,4-dihydro-1,3-benzodioxol-5-yl)-2-oxoethoxy]benzo[c]chromen-6-one
PubChem CID123262895
Molecular FormulaC22H16O6
Molecular Weight376.36 g/mol
Exact Mass376.09
IUPAC Name3-[2-(3a,4-dihydro-1,3-benzodioxol-5-yl)-2-oxoethoxy]benzo[c]chromen-6-one
SMILESO=C(COc1ccc2c(c1)oc(=O)c1ccccc12)C1=CC=C2OCOC2C1
InChIInChI=1S/C22H16O6/c23-18(13-5-8-19-21(9-13)27-12-26-19)11-25-14-6-7-16-15-3-1-2-4-17(15)22(24)28-20(16)10-14/h1-8,10,21H,9,11-12H2
InChIKeyGAPNEDWCOFIZLJ-UHFFFAOYSA-N
XLogP3.48
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 782946
3-(2-methylprop-2-enoxy)benzo[c]chromen-6-one
CID 721848
3-(2-chloroprop-2-enoxy)benzo[c]chromen-6-one
CID 806874
propan-2-yl 2-(6-oxobenzo[c]chromen-3-yl)oxyacetate
CID 701972
N-benzyl-2-(6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 171617266
3-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]benzo[c]chromen-6-one
CID 3786684
3-phenylmethoxybenzo[c]chromen-6-one
CID 2787564
2-(6-oxobenzo[c]chromen-3-yl)oxy-N-(2-pyridin-2-ylethyl)acetamide
CID 156790060
2-[[2-(6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]butanoic acid
CID 3322999
3-[(2-chlorophenyl)methoxy]benzo[c]chromen-6-one
CID 746170
3-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]benzo[c]chromen-6-one
CID 1332741
3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzo[c]chromen-6-one
CID 11551913

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3a,4-dihydro-1,3-benzodioxol-5-yl)-2-oxoethoxy]benzo[c]chromen-6-one?
The IUPAC name of 3-[2-(3a,4-dihydro-1,3-benzodioxol-5-yl)-2-oxoethoxy]benzo[c]chromen-6-one (CID 123262895) is 3-[2-(3a,4-dihydro-1,3-benzodioxol-5-yl)-2-oxoethoxy]benzo[c]chromen-6-one.
What is the SMILES notation for 3-[2-(3a,4-dihydro-1,3-benzodioxol-5-yl)-2-oxoethoxy]benzo[c]chromen-6-one?
The canonical SMILES for 3-[2-(3a,4-dihydro-1,3-benzodioxol-5-yl)-2-oxoethoxy]benzo[c]chromen-6-one is O=C(COc1ccc2c(c1)oc(=O)c1ccccc12)C1=CC=C2OCOC2C1.
What is the InChIKey of 3-[2-(3a,4-dihydro-1,3-benzodioxol-5-yl)-2-oxoethoxy]benzo[c]chromen-6-one?
The InChIKey is GAPNEDWCOFIZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O6/c23-18(13-5-8-19-21(9-13)27-12-26-19)11-25-14-6-7-16-15-3-1-2-4-17(15)22(24)28-20(16)10-14/h1-8,10,21H,9,11-12H2.
What are the key properties of 3-[2-(3a,4-dihydro-1,3-benzodioxol-5-yl)-2-oxoethoxy]benzo[c]chromen-6-one?
3-[2-(3a,4-dihydro-1,3-benzodioxol-5-yl)-2-oxoethoxy]benzo[c]chromen-6-one has a molecular weight of 376.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3a,4-dihydro-1,3-benzodioxol-5-yl)-2-oxoethoxy]benzo[c]chromen-6-one is sourced from PubChem (CID 123262895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).