[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate

C21H21BrO6 — CID 34579243

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
SMILESO=C(CCCOc1cccc(Br)c1)OCC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H21BrO6/c22-16-4-1-5-17(13-16)25-9-2-6-21(24)28-14-18(23)15-7-8-19-20(12-15)27-11-3-10-26-19/h1,4-5,7-8,12-13H,2-3,6,9-11,14H2
InChIKeyRWMRKPVUBZKXOB-UHFFFAOYSA-N
MW449.30 g/mol
LogP4.20
Rot. Bonds8

About [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate (PubChem CID 34579243) has the molecular formula C21H21BrO6 and a molecular weight of 449.30 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
PubChem CID34579243
Molecular FormulaC21H21BrO6
Molecular Weight449.30 g/mol
Exact Mass448.05
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
SMILESO=C(CCCOc1cccc(Br)c1)OCC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H21BrO6/c22-16-4-1-5-17(13-16)25-9-2-6-21(24)28-14-18(23)15-7-8-19-20(12-15)27-11-3-10-26-19/h1,4-5,7-8,12-13H,2-3,6,9-11,14H2
InChIKeyRWMRKPVUBZKXOB-UHFFFAOYSA-N
XLogP4.20
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 34377039
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853429
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8949054
propyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 60644564
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 2883131
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate
CID 8573686
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluorobenzoate
CID 9198451
[2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 3913854
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate
CID 32513029
2-(3-bromophenoxy)-N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]acetamide
CID 6272149
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46662046

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate (CID 34579243) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate is O=C(CCCOc1cccc(Br)c1)OCC(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate?
The InChIKey is RWMRKPVUBZKXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrO6/c22-16-4-1-5-17(13-16)25-9-2-6-21(24)28-14-18(23)15-7-8-19-20(12-15)27-11-3-10-26-19/h1,4-5,7-8,12-13H,2-3,6,9-11,14H2.
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate has a molecular weight of 449.30 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate is sourced from PubChem (CID 34579243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).