[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate

C21H20O5 — CID 8535682

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
SMILESO=C(Cc1ccc2c(c1)CCCC2)OCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20O5/c22-18(17-7-8-19-20(11-17)26-13-25-19)12-24-21(23)10-14-5-6-15-3-1-2-4-16(15)9-14/h5-9,11H,1-4,10,12-13H2
InChIKeyBDPRWXWHDWAEMC-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.26
Rot. Bonds5

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate (PubChem CID 8535682) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
PubChem CID8535682
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
SMILESO=C(Cc1ccc2c(c1)CCCC2)OCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20O5/c22-18(17-7-8-19-20(11-17)26-13-25-19)12-24-21(23)10-14-5-6-15-3-1-2-4-16(15)9-14/h5-9,11H,1-4,10,12-13H2
InChIKeyBDPRWXWHDWAEMC-UHFFFAOYSA-N
XLogP3.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 7825755
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013673
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46662046
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate
CID 8608526
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate
CID 8506376
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8632154
[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 35477519
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 8536503
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667790
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate
CID 135086265
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 41237739
[2-(4-acetamidophenyl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8654312

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate (CID 8535682) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate is O=C(Cc1ccc2c(c1)CCCC2)OCC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate?
The InChIKey is BDPRWXWHDWAEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c22-18(17-7-8-19-20(11-17)26-13-25-19)12-24-21(23)10-14-5-6-15-3-1-2-4-16(15)9-14/h5-9,11H,1-4,10,12-13H2.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate has a molecular weight of 352.39 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate is sourced from PubChem (CID 8535682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).