[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate

C21H22O6 — CID 8985612

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
SMILESCC(C)OCc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H22O6/c1-14(2)26-12-15-3-5-16(6-4-15)21(23)27-13-18(22)17-7-8-19-20(11-17)25-10-9-24-19/h3-8,11,14H,9-10,12-13H2,1-2H3
InChIKeyCRDVNRINGOGRCW-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.42
Rot. Bonds7

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate (PubChem CID 8985612) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
PubChem CID8985612
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
SMILESCC(C)OCc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H22O6/c1-14(2)26-12-15-3-5-16(6-4-15)21(23)27-13-18(22)17-7-8-19-20(11-17)25-10-9-24-19/h3-8,11,14H,9-10,12-13H2,1-2H3
InChIKeyCRDVNRINGOGRCW-UHFFFAOYSA-N
XLogP3.42
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8644431
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7221943
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203763
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2584345
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034
[2-(3,4-difluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580054
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16526011
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-formylbenzoate
CID 9019718
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507555
(4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 32904300

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate (CID 8985612) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate is CC(C)OCc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate?
The InChIKey is CRDVNRINGOGRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6/c1-14(2)26-12-15-3-5-16(6-4-15)21(23)27-13-18(22)17-7-8-19-20(11-17)25-10-9-24-19/h3-8,11,14H,9-10,12-13H2,1-2H3.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate has a molecular weight of 370.40 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate is sourced from PubChem (CID 8985612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).