7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine

C17H22Cl2O2 — CID 106828451

IUPAC7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC1(C(Cl)c2cc3c(cc2Cl)OCCCO3)CCCCC1
InChIInChI=1S/C17H22Cl2O2/c1-17(6-3-2-4-7-17)16(19)12-10-14-15(11-13(12)18)21-9-5-8-20-14/h10-11,16H,2-9H2,1H3
InChIKeyXIWZZYOEIIRFSQ-UHFFFAOYSA-N
MW329.27 g/mol
LogP5.75
Rot. Bonds2

About 7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine

7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 106828451) has the molecular formula C17H22Cl2O2 and a molecular weight of 329.27 g/mol. Its IUPAC name is 7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID106828451
Molecular FormulaC17H22Cl2O2
Molecular Weight329.27 g/mol
Exact Mass328.10
IUPAC Name7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC1(C(Cl)c2cc3c(cc2Cl)OCCCO3)CCCCC1
InChIInChI=1S/C17H22Cl2O2/c1-17(6-3-2-4-7-17)16(19)12-10-14-15(11-13(12)18)21-9-5-8-20-14/h10-11,16H,2-9H2,1H3
InChIKeyXIWZZYOEIIRFSQ-UHFFFAOYSA-N
XLogP5.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.27
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (CID 106828451) is 7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is CC1(C(Cl)c2cc3c(cc2Cl)OCCCO3)CCCCC1.
What is the InChIKey of 7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is XIWZZYOEIIRFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2O2/c1-17(6-3-2-4-7-17)16(19)12-10-14-15(11-13(12)18)21-9-5-8-20-14/h10-11,16H,2-9H2,1H3.
What are the key properties of 7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 329.27 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 106828451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).