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'}

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

4-(2-butoxyphenyl)-3,4-dihydro-1,2-benzodioxine
CID 173144157
5-butoxy-N-butyl-2,2-dimethyl-3,4-dihydrochromen-4-amine
CID 82462052
1,3-dibutoxy-2-methylbenzene
CID 14475066
1-butoxynaphthalene
CID 13262700
2-butoxy-N,N-diphenylaniline
CID 154486534
(2-butoxyphenyl)-trimethylsilane
CID 123527400
1,2-bis[2-(2-butoxyethoxy)ethoxy]benzene
CID 12693817
1,2-bis[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]benzene
CID 118036044
1-[(E)-2-bromoethenyl]-2-butoxybenzene
CID 165465465
[(1R,2R)-2-butoxy-2-methylcyclopropyl]benzene
CID 102422403
1,4-dibutoxynaphthalene
CID 22016411
tris(2-butoxyphenyl)sulfanium
CID 87493432

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).