[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate

C19H17Cl2NO5 — CID 7724496

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
SMILESO=C(COC(=O)Cc1ccc(Cl)c(Cl)c1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H17Cl2NO5/c20-14-4-2-12(8-15(14)21)9-19(24)27-11-18(23)22-13-3-5-16-17(10-13)26-7-1-6-25-16/h2-5,8,10H,1,6-7,9,11H2,(H,22,23)
InChIKeyILEFBZZZIUWVOX-UHFFFAOYSA-N
MW410.25 g/mol
LogP3.88
Rot. Bonds5

About [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate (PubChem CID 7724496) has the molecular formula C19H17Cl2NO5 and a molecular weight of 410.25 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
PubChem CID7724496
Molecular FormulaC19H17Cl2NO5
Molecular Weight410.25 g/mol
Exact Mass409.05
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
SMILESO=C(COC(=O)Cc1ccc(Cl)c(Cl)c1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H17Cl2NO5/c20-14-4-2-12(8-15(14)21)9-19(24)27-11-18(23)22-13-3-5-16-17(10-13)26-7-1-6-25-16/h2-5,8,10H,1,6-7,9,11H2,(H,22,23)
InChIKeyILEFBZZZIUWVOX-UHFFFAOYSA-N
XLogP3.88
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.25
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate with MolForge

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Related Compounds

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655257
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8608733
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723451
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 2514782
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863112
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16508938
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 9340301
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 8871895
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,4,6-trichlorophenoxy)acetamide
CID 18206805
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655347
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655018
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethoxy]acetic acid
CID 2809500

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate (CID 7724496) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate is O=C(COC(=O)Cc1ccc(Cl)c(Cl)c1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate?
The InChIKey is ILEFBZZZIUWVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO5/c20-14-4-2-12(8-15(14)21)9-19(24)27-11-18(23)22-13-3-5-16-17(10-13)26-7-1-6-25-16/h2-5,8,10H,1,6-7,9,11H2,(H,22,23).
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate has a molecular weight of 410.25 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate is sourced from PubChem (CID 7724496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).