[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] acetate

C21H18O5 — CID 118600134

IUPAC[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] acetate
SMILESCC(=O)OCC(=O)c1ccc2c(c1)COc1cc3c(cc1-2)CCCC3=O
InChIInChI=1S/C21H18O5/c1-12(22)25-11-20(24)14-5-6-16-15(7-14)10-26-21-9-17-13(8-18(16)21)3-2-4-19(17)23/h5-9H,2-4,10-11H2,1H3
InChIKeyKQEXIDJHSNYICL-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.51
Rot. Bonds3

About [2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] acetate

[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] acetate (PubChem CID 118600134) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is [2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] acetate.

Molecular Properties

Compound Name[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] acetate
PubChem CID118600134
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] acetate
SMILESCC(=O)OCC(=O)c1ccc2c(c1)COc1cc3c(cc1-2)CCCC3=O
InChIInChI=1S/C21H18O5/c1-12(22)25-11-20(24)14-5-6-16-15(7-14)10-26-21-9-17-13(8-18(16)21)3-2-4-19(17)23/h5-9H,2-4,10-11H2,1H3
InChIKeyKQEXIDJHSNYICL-UHFFFAOYSA-N
XLogP3.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-chloroethenyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one
CID 118573498
[4-(trifluoromethyl)phenyl] 8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromene-3-carboxylate
CID 118573459
3-bromo-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one
CID 118573525
6-acetyl-3,4-dihydro-2H-naphthalen-1-one
CID 54156435
[2-(9-ethenylphosphanylcarbonyloxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] ethenylphosphanylformate
CID 159471909
[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 4-(methoxymethyl)pyrrolidine-2-carboxylate
CID 123197518
2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)benzenesulfonic acid
CID 118573523
1-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-4-methylphosphanylbutane-1,4-dione
CID 118967608
[2-(9-acetyloxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] prop-2-enoate;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;9-bromo-3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] prop-2-enoate;ethene;17-(2-ethenyl-1H-imidazol-5-yl)-6-methyl-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene
CID 160599132
(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-(trifluoromethyl)benzenesulfonate
CID 118573495
[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-oxoethyl] acetate
CID 163005695
bis(9-bromo-3-(2-bromo-1-hydroxyethyl)-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one);3-(2-bromo-1-hydroxyethyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one
CID 159003758

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] acetate?
The IUPAC name of [2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] acetate (CID 118600134) is [2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] acetate.
What is the SMILES notation for [2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] acetate?
The canonical SMILES for [2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] acetate is CC(=O)OCC(=O)c1ccc2c(c1)COc1cc3c(cc1-2)CCCC3=O.
What is the InChIKey of [2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] acetate?
The InChIKey is KQEXIDJHSNYICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5/c1-12(22)25-11-20(24)14-5-6-16-15(7-14)10-26-21-9-17-13(8-18(16)21)3-2-4-19(17)23/h5-9H,2-4,10-11H2,1H3.
What are the key properties of [2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] acetate?
[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] acetate has a molecular weight of 350.37 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] acetate is sourced from PubChem (CID 118600134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).