[2-(diethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate

C22H23NO6 — CID 7456986

IUPAC[2-(diethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
SMILESCCN(CC)C(=O)COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H23NO6/c1-3-23(4-2)20(24)14-29-22(26)17-8-6-5-7-16(17)21(25)15-9-10-18-19(13-15)28-12-11-27-18/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKeyYXFCBZCMUSZCOW-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.71
Rot. Bonds7

About [2-(diethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate

[2-(diethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate (PubChem CID 7456986) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is [2-(diethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate.

Molecular Properties

Compound Name[2-(diethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
PubChem CID7456986
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name[2-(diethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
SMILESCCN(CC)C(=O)COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H23NO6/c1-3-23(4-2)20(24)14-29-22(26)17-8-6-5-7-16(17)21(25)15-9-10-18-19(13-15)28-12-11-27-18/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKeyYXFCBZCMUSZCOW-UHFFFAOYSA-N
XLogP2.71
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-oxo-2-propan-2-yloxyethyl) 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 35525952
ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515397
[2-(2-acetylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 35792986
(4-methoxycarbonylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 2626499
[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-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855831
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 40833885
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034

Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate?
The IUPAC name of [2-(diethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate (CID 7456986) is [2-(diethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate.
What is the SMILES notation for [2-(diethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate?
The canonical SMILES for [2-(diethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate is CCN(CC)C(=O)COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(diethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate?
The InChIKey is YXFCBZCMUSZCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-3-23(4-2)20(24)14-29-22(26)17-8-6-5-7-16(17)21(25)15-9-10-18-19(13-15)28-12-11-27-18/h5-10,13H,3-4,11-12,14H2,1-2H3.
What are the key properties of [2-(diethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate?
[2-(diethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate has a molecular weight of 397.43 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate is sourced from PubChem (CID 7456986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).