7-chloro-8-(1-chloro-2-propylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine

C17H24Cl2O2 — CID 82990053

IUPAC7-chloro-8-(1-chloro-2-propylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCCCC(CCC)C(Cl)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C17H24Cl2O2/c1-3-6-12(7-4-2)17(19)13-10-15-16(11-14(13)18)21-9-5-8-20-15/h10-12,17H,3-9H2,1-2H3
InChIKeyJDLIAOUYJNUEEQ-UHFFFAOYSA-N
MW331.28 g/mol
LogP6.00
Rot. Bonds6

About 7-chloro-8-(1-chloro-2-propylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine

7-chloro-8-(1-chloro-2-propylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 82990053) has the molecular formula C17H24Cl2O2 and a molecular weight of 331.28 g/mol. Its IUPAC name is 7-chloro-8-(1-chloro-2-propylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-chloro-8-(1-chloro-2-propylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID82990053
Molecular FormulaC17H24Cl2O2
Molecular Weight331.28 g/mol
Exact Mass330.12
IUPAC Name7-chloro-8-(1-chloro-2-propylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCCCC(CCC)C(Cl)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C17H24Cl2O2/c1-3-6-12(7-4-2)17(19)13-10-15-16(11-14(13)18)21-9-5-8-20-15/h10-12,17H,3-9H2,1-2H3
InChIKeyJDLIAOUYJNUEEQ-UHFFFAOYSA-N
XLogP6.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.28
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-chloro-8-(1-chloro-2-propylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-chloro-8-(1-chloro-2-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433122
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-propylpentan-1-amine
CID 82985278
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylbutan-1-amine
CID 43492692
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-2-methylpentan-1-amine
CID 43492696
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-propylpentan-1-amine
CID 43497464
6-chloro-7-[(Z)-non-6-en-4-yl]-2,3-dihydro-1,4-benzodioxine
CID 83922299
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylhexan-1-amine
CID 43492695
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 61083339
7-(1-bromohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63445012
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylpentan-1-ol
CID 114875916
7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 106828451
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethylbutan-1-ol
CID 61082388

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-(1-chloro-2-propylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-chloro-8-(1-chloro-2-propylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine (CID 82990053) is 7-chloro-8-(1-chloro-2-propylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-chloro-8-(1-chloro-2-propylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-chloro-8-(1-chloro-2-propylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine is CCCC(CCC)C(Cl)c1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of 7-chloro-8-(1-chloro-2-propylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is JDLIAOUYJNUEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2O2/c1-3-6-12(7-4-2)17(19)13-10-15-16(11-14(13)18)21-9-5-8-20-15/h10-12,17H,3-9H2,1-2H3.
What are the key properties of 7-chloro-8-(1-chloro-2-propylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine?
7-chloro-8-(1-chloro-2-propylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 331.28 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-(1-chloro-2-propylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 82990053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).