(2-oxo-2-propan-2-yloxyethyl) 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate

C21H20O7 — CID 35525952

IUPAC(2-oxo-2-propan-2-yloxyethyl) 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
SMILESCC(C)OC(=O)COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20O7/c1-13(2)28-19(22)12-27-21(24)16-6-4-3-5-15(16)20(23)14-7-8-17-18(11-14)26-10-9-25-17/h3-8,11,13H,9-10,12H2,1-2H3
InChIKeyIFFKOHCDUUXVEM-UHFFFAOYSA-N
MW384.38 g/mol
LogP2.80
Rot. Bonds6

About (2-oxo-2-propan-2-yloxyethyl) 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate

(2-oxo-2-propan-2-yloxyethyl) 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate (PubChem CID 35525952) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is (2-oxo-2-propan-2-yloxyethyl) 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate.

Molecular Properties

Compound Name(2-oxo-2-propan-2-yloxyethyl) 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
PubChem CID35525952
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name(2-oxo-2-propan-2-yloxyethyl) 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
SMILESCC(C)OC(=O)COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20O7/c1-13(2)28-19(22)12-27-21(24)16-6-4-3-5-15(16)20(23)14-7-8-17-18(11-14)26-10-9-25-17/h3-8,11,13H,9-10,12H2,1-2H3
InChIKeyIFFKOHCDUUXVEM-UHFFFAOYSA-N
XLogP2.80
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(diethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 7456986
[2-(2-acetylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 35792986
propan-2-yl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515396
(4-methoxycarbonylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 2626499
ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515397
[2-(cyclooctylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 2626623
[2-(2-cyanoethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 8656476
2-(4-methoxyphenyl)ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 9118244
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 30059250
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 42968152
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658445
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 40833885

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-propan-2-yloxyethyl) 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate?
The IUPAC name of (2-oxo-2-propan-2-yloxyethyl) 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate (CID 35525952) is (2-oxo-2-propan-2-yloxyethyl) 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate.
What is the SMILES notation for (2-oxo-2-propan-2-yloxyethyl) 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate?
The canonical SMILES for (2-oxo-2-propan-2-yloxyethyl) 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate is CC(C)OC(=O)COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2-oxo-2-propan-2-yloxyethyl) 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate?
The InChIKey is IFFKOHCDUUXVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O7/c1-13(2)28-19(22)12-27-21(24)16-6-4-3-5-15(16)20(23)14-7-8-17-18(11-14)26-10-9-25-17/h3-8,11,13H,9-10,12H2,1-2H3.
What are the key properties of (2-oxo-2-propan-2-yloxyethyl) 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate?
(2-oxo-2-propan-2-yloxyethyl) 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate has a molecular weight of 384.38 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-propan-2-yloxyethyl) 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate is sourced from PubChem (CID 35525952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).