(3E)-3-hexylidene-2-(4-methoxyphenyl)-1,4-benzodioxine

C21H24O3 — CID 101222170

IUPAC(3E)-3-hexylidene-2-(4-methoxyphenyl)-1,4-benzodioxine
SMILESCCCCC/C=C1/Oc2ccccc2OC1c1ccc(OC)cc1
InChIInChI=1S/C21H24O3/c1-3-4-5-6-11-20-21(16-12-14-17(22-2)15-13-16)24-19-10-8-7-9-18(19)23-20/h7-15,21H,3-6H2,1-2H3/b20-11+
InChIKeyMAKINWYOMGULRR-RGVLZGJSSA-N
MW324.42 g/mol
LogP5.67
Rot. Bonds6

About (3E)-3-hexylidene-2-(4-methoxyphenyl)-1,4-benzodioxine

(3E)-3-hexylidene-2-(4-methoxyphenyl)-1,4-benzodioxine (PubChem CID 101222170) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is (3E)-3-hexylidene-2-(4-methoxyphenyl)-1,4-benzodioxine.

Molecular Properties

Compound Name(3E)-3-hexylidene-2-(4-methoxyphenyl)-1,4-benzodioxine
PubChem CID101222170
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name(3E)-3-hexylidene-2-(4-methoxyphenyl)-1,4-benzodioxine
SMILESCCCCC/C=C1/Oc2ccccc2OC1c1ccc(OC)cc1
InChIInChI=1S/C21H24O3/c1-3-4-5-6-11-20-21(16-12-14-17(22-2)15-13-16)24-19-10-8-7-9-18(19)23-20/h7-15,21H,3-6H2,1-2H3/b20-11+
InChIKeyMAKINWYOMGULRR-RGVLZGJSSA-N
XLogP5.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.42
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-hexylidene-2-(4-methoxyphenyl)-1,4-benzodioxine?
The IUPAC name of (3E)-3-hexylidene-2-(4-methoxyphenyl)-1,4-benzodioxine (CID 101222170) is (3E)-3-hexylidene-2-(4-methoxyphenyl)-1,4-benzodioxine.
What is the SMILES notation for (3E)-3-hexylidene-2-(4-methoxyphenyl)-1,4-benzodioxine?
The canonical SMILES for (3E)-3-hexylidene-2-(4-methoxyphenyl)-1,4-benzodioxine is CCCCC/C=C1/Oc2ccccc2OC1c1ccc(OC)cc1.
What is the InChIKey of (3E)-3-hexylidene-2-(4-methoxyphenyl)-1,4-benzodioxine?
The InChIKey is MAKINWYOMGULRR-RGVLZGJSSA-N. The full InChI is InChI=1S/C21H24O3/c1-3-4-5-6-11-20-21(16-12-14-17(22-2)15-13-16)24-19-10-8-7-9-18(19)23-20/h7-15,21H,3-6H2,1-2H3/b20-11+.
What are the key properties of (3E)-3-hexylidene-2-(4-methoxyphenyl)-1,4-benzodioxine?
(3E)-3-hexylidene-2-(4-methoxyphenyl)-1,4-benzodioxine has a molecular weight of 324.42 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-hexylidene-2-(4-methoxyphenyl)-1,4-benzodioxine is sourced from PubChem (CID 101222170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).