3-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C22H18O6 — CID 2289647

IUPAC3-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESO=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H18O6/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/h5-10H,1-4,11-12H2
InChIKeyQBANLTYDMZGBII-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.66
Rot. Bonds4

About 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

3-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 2289647) has the molecular formula C22H18O6 and a molecular weight of 378.38 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID2289647
Molecular FormulaC22H18O6
Molecular Weight378.38 g/mol
Exact Mass378.11
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESO=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H18O6/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/h5-10H,1-4,11-12H2
InChIKeyQBANLTYDMZGBII-UHFFFAOYSA-N
XLogP3.66
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 4617441
7-[2-(4-methylphenyl)-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 777549
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2290973
3-[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2206668
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 1304018
methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055069
(2-naphthalen-2-yl-2-oxoethyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 2649504
ethyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055070
3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 4914813
cyclohexyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2222389
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
CID 764192
4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid
CID 20991440

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 2289647) is 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is QBANLTYDMZGBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O6/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/h5-10H,1-4,11-12H2.
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 378.38 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 2289647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).