7-(4-chlorobutyl)-3,4-dihydro-2H-1,5-benzodioxepine

C13H17ClO2 — CID 54449265

IUPAC7-(4-chlorobutyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESClCCCCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H17ClO2/c14-7-2-1-4-11-5-6-12-13(10-11)16-9-3-8-15-12/h5-6,10H,1-4,7-9H2
InChIKeyWTTSZALULOVRIB-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.41
Rot. Bonds4

About 7-(4-chlorobutyl)-3,4-dihydro-2H-1,5-benzodioxepine

7-(4-chlorobutyl)-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 54449265) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 7-(4-chlorobutyl)-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-(4-chlorobutyl)-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID54449265
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name7-(4-chlorobutyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESClCCCCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H17ClO2/c14-7-2-1-4-11-5-6-12-13(10-11)16-9-3-8-15-12/h5-6,10H,1-4,7-9H2
InChIKeyWTTSZALULOVRIB-UHFFFAOYSA-N
XLogP3.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpentan-1-amine
CID 65300764
7-(3-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 64508886
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
CID 82350330
7-(5-chloropentylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 113318547
6-dec-9-enyl-2,3-dihydro-1,4-benzodioxine
CID 18786561
17-hexyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 12543485
14-octadecyl-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 102066946
7-(2-isocyanatoethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 82285759
N'-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-N'-methylmethanediamine
CID 115226187
6-(2-fluoroethyl)-2,3-dihydro-1,4-benzodioxine
CID 175038395
N-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 115262976

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorobutyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-(4-chlorobutyl)-3,4-dihydro-2H-1,5-benzodioxepine (CID 54449265) is 7-(4-chlorobutyl)-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-(4-chlorobutyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-(4-chlorobutyl)-3,4-dihydro-2H-1,5-benzodioxepine is ClCCCCc1ccc2c(c1)OCCCO2.
What is the InChIKey of 7-(4-chlorobutyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is WTTSZALULOVRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c14-7-2-1-4-11-5-6-12-13(10-11)16-9-3-8-15-12/h5-6,10H,1-4,7-9H2.
What are the key properties of 7-(4-chlorobutyl)-3,4-dihydro-2H-1,5-benzodioxepine?
7-(4-chlorobutyl)-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 240.73 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorobutyl)-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 54449265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).