2-(4-chlorophenyl)-4-methylidene-1,3-dioxepane

C12H13ClO2 — CID 86198264

IUPAC2-(4-chlorophenyl)-4-methylidene-1,3-dioxepane
SMILESC=C1CCCOC(c2ccc(Cl)cc2)O1
InChIInChI=1S/C12H13ClO2/c1-9-3-2-8-14-12(15-9)10-4-6-11(13)7-5-10/h4-7,12H,1-3,8H2
InChIKeyQAKMESXXKJPFOM-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.68
Rot. Bonds1

About 2-(4-chlorophenyl)-4-methylidene-1,3-dioxepane

2-(4-chlorophenyl)-4-methylidene-1,3-dioxepane (PubChem CID 86198264) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-methylidene-1,3-dioxepane.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-methylidene-1,3-dioxepane
PubChem CID86198264
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name2-(4-chlorophenyl)-4-methylidene-1,3-dioxepane
SMILESC=C1CCCOC(c2ccc(Cl)cc2)O1
InChIInChI=1S/C12H13ClO2/c1-9-3-2-8-14-12(15-9)10-4-6-11(13)7-5-10/h4-7,12H,1-3,8H2
InChIKeyQAKMESXXKJPFOM-UHFFFAOYSA-N
XLogP3.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-methylidene-1,3-dioxepane?
The IUPAC name of 2-(4-chlorophenyl)-4-methylidene-1,3-dioxepane (CID 86198264) is 2-(4-chlorophenyl)-4-methylidene-1,3-dioxepane.
What is the SMILES notation for 2-(4-chlorophenyl)-4-methylidene-1,3-dioxepane?
The canonical SMILES for 2-(4-chlorophenyl)-4-methylidene-1,3-dioxepane is C=C1CCCOC(c2ccc(Cl)cc2)O1.
What is the InChIKey of 2-(4-chlorophenyl)-4-methylidene-1,3-dioxepane?
The InChIKey is QAKMESXXKJPFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-9-3-2-8-14-12(15-9)10-4-6-11(13)7-5-10/h4-7,12H,1-3,8H2.
What are the key properties of 2-(4-chlorophenyl)-4-methylidene-1,3-dioxepane?
2-(4-chlorophenyl)-4-methylidene-1,3-dioxepane has a molecular weight of 224.69 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-methylidene-1,3-dioxepane is sourced from PubChem (CID 86198264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).