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

C26H21NO7 — CID 35792986

IUPAC[2-(2-acetylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H21NO7/c1-16(28)18-6-4-5-9-21(18)27-24(29)15-34-26(31)20-8-3-2-7-19(20)25(30)17-10-11-22-23(14-17)33-13-12-32-22/h2-11,14H,12-13,15H2,1H3,(H,27,29)
InChIKeyMVKAUZQHEOJOQE-UHFFFAOYSA-N
MW459.45 g/mol
LogP3.69
Rot. Bonds7

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

[2-(2-acetylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate (PubChem CID 35792986) has the molecular formula C26H21NO7 and a molecular weight of 459.45 g/mol. Its IUPAC name is [2-(2-acetylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate.

Molecular Properties

Compound Name[2-(2-acetylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
PubChem CID35792986
Molecular FormulaC26H21NO7
Molecular Weight459.45 g/mol
Exact Mass459.13
IUPAC Name[2-(2-acetylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H21NO7/c1-16(28)18-6-4-5-9-21(18)27-24(29)15-34-26(31)20-8-3-2-7-19(20)25(30)17-10-11-22-23(14-17)33-13-12-32-22/h2-11,14H,12-13,15H2,1H3,(H,27,29)
InChIKeyMVKAUZQHEOJOQE-UHFFFAOYSA-N
XLogP3.69
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 30059250
(2-oxo-2-propan-2-yloxyethyl) 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 35525952
[2-(2-acetylanilino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2605484
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 42968152
[2-(diethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 7456986
[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
(4-methoxycarbonylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 2626499
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580291
[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 41153718
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(3,4-dimethylbenzoyl)benzoate
CID 30196257
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724299

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate?
The IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate (CID 35792986) is [2-(2-acetylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate.
What is the SMILES notation for [2-(2-acetylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate?
The canonical SMILES for [2-(2-acetylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate is CC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2-acetylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate?
The InChIKey is MVKAUZQHEOJOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO7/c1-16(28)18-6-4-5-9-21(18)27-24(29)15-34-26(31)20-8-3-2-7-19(20)25(30)17-10-11-22-23(14-17)33-13-12-32-22/h2-11,14H,12-13,15H2,1H3,(H,27,29).
What are the key properties of [2-(2-acetylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate?
[2-(2-acetylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate has a molecular weight of 459.45 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate is sourced from PubChem (CID 35792986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).