5-butoxy-4-phenyl-3,4-dihydro-1,2-benzodioxine

C18H20O3 — CID 90793601

IUPAC5-butoxy-4-phenyl-3,4-dihydro-1,2-benzodioxine
SMILESCCCCOc1cccc2c1C(c1ccccc1)COO2
InChIInChI=1S/C18H20O3/c1-2-3-12-19-16-10-7-11-17-18(16)15(13-20-21-17)14-8-5-4-6-9-14/h4-11,15H,2-3,12-13H2,1H3
InChIKeyJRBSARUIJVRUGY-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.32
Rot. Bonds5

About 5-butoxy-4-phenyl-3,4-dihydro-1,2-benzodioxine

5-butoxy-4-phenyl-3,4-dihydro-1,2-benzodioxine (PubChem CID 90793601) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 5-butoxy-4-phenyl-3,4-dihydro-1,2-benzodioxine.

Molecular Properties

Compound Name5-butoxy-4-phenyl-3,4-dihydro-1,2-benzodioxine
PubChem CID90793601
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name5-butoxy-4-phenyl-3,4-dihydro-1,2-benzodioxine
SMILESCCCCOc1cccc2c1C(c1ccccc1)COO2
InChIInChI=1S/C18H20O3/c1-2-3-12-19-16-10-7-11-17-18(16)15(13-20-21-17)14-8-5-4-6-9-14/h4-11,15H,2-3,12-13H2,1H3
InChIKeyJRBSARUIJVRUGY-UHFFFAOYSA-N
XLogP4.32
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butoxy-4-phenyl-3,4-dihydro-1,2-benzodioxine?
The IUPAC name of 5-butoxy-4-phenyl-3,4-dihydro-1,2-benzodioxine (CID 90793601) is 5-butoxy-4-phenyl-3,4-dihydro-1,2-benzodioxine.
What is the SMILES notation for 5-butoxy-4-phenyl-3,4-dihydro-1,2-benzodioxine?
The canonical SMILES for 5-butoxy-4-phenyl-3,4-dihydro-1,2-benzodioxine is CCCCOc1cccc2c1C(c1ccccc1)COO2.
What is the InChIKey of 5-butoxy-4-phenyl-3,4-dihydro-1,2-benzodioxine?
The InChIKey is JRBSARUIJVRUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-2-3-12-19-16-10-7-11-17-18(16)15(13-20-21-17)14-8-5-4-6-9-14/h4-11,15H,2-3,12-13H2,1H3.
What are the key properties of 5-butoxy-4-phenyl-3,4-dihydro-1,2-benzodioxine?
5-butoxy-4-phenyl-3,4-dihydro-1,2-benzodioxine has a molecular weight of 284.36 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-4-phenyl-3,4-dihydro-1,2-benzodioxine is sourced from PubChem (CID 90793601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).