[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate

C21H21NO7 — CID 8841789

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
SMILESCOc1ccccc1C(=O)NCC(=O)OCC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H21NO7/c1-26-17-6-3-2-5-15(17)21(25)22-12-20(24)29-13-16(23)14-7-8-18-19(11-14)28-10-4-9-27-18/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,22,25)
InChIKeyWHNSAMVEAYKZMG-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.01
Rot. Bonds7

About [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate (PubChem CID 8841789) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
PubChem CID8841789
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
SMILESCOc1ccccc1C(=O)NCC(=O)OCC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H21NO7/c1-26-17-6-3-2-5-15(17)21(25)22-12-20(24)29-13-16(23)14-7-8-18-19(11-14)28-10-4-9-27-18/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,22,25)
InChIKeyWHNSAMVEAYKZMG-UHFFFAOYSA-N
XLogP2.01
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[(2-methoxybenzoyl)amino]propanoate
CID 7827570
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate
CID 8573686
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 4789782
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate
CID 32513029
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methoxybenzamide
CID 110787875
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 4782973
[2-(2-methoxyanilino)-2-oxoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 7892605
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200505
phenacyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883743
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 31633447
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyphenoxy)ethanone
CID 7834366
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 7629034

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate (CID 8841789) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate is COc1ccccc1C(=O)NCC(=O)OCC(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate?
The InChIKey is WHNSAMVEAYKZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7/c1-26-17-6-3-2-5-15(17)21(25)22-12-20(24)29-13-16(23)14-7-8-18-19(11-14)28-10-4-9-27-18/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,22,25).
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate has a molecular weight of 399.40 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate is sourced from PubChem (CID 8841789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).