6-bromo-7-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine

C15H14BrClO3 — CID 79084025

IUPAC6-bromo-7-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCCc1ccc(C(Cl)c2cc3c(cc2Br)OCCO3)o1
InChIInChI=1S/C15H14BrClO3/c1-2-9-3-4-12(20-9)15(17)10-7-13-14(8-11(10)16)19-6-5-18-13/h3-4,7-8,15H,2,5-6H2,1H3
InChIKeyVGKYPPGFYCLYGE-UHFFFAOYSA-N
MW357.63 g/mol
LogP4.70
Rot. Bonds3

About 6-bromo-7-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine

6-bromo-7-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 79084025) has the molecular formula C15H14BrClO3 and a molecular weight of 357.63 g/mol. Its IUPAC name is 6-bromo-7-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-bromo-7-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID79084025
Molecular FormulaC15H14BrClO3
Molecular Weight357.63 g/mol
Exact Mass355.98
IUPAC Name6-bromo-7-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCCc1ccc(C(Cl)c2cc3c(cc2Br)OCCO3)o1
InChIInChI=1S/C15H14BrClO3/c1-2-9-3-4-12(20-9)15(17)10-7-13-14(8-11(10)16)19-6-5-18-13/h3-4,7-8,15H,2,5-6H2,1H3
InChIKeyVGKYPPGFYCLYGE-UHFFFAOYSA-N
XLogP4.70
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.63
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-bromo-7-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-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

6-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 79083570
6-bromo-N-[(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 62346149
5-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 79084634
6-bromo-7-(1-chloro-4-methylpentyl)-2,3-dihydro-1,4-benzodioxine
CID 63433116
N-[7-[bis(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-N-oxidohydroxylamine
CID 163167315
6-bromo-7-[chloro-(2,4-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433203
6-bromo-7-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 63433202
6-bromo-7-[chloro-(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433335
2-[(3-bromo-5-methylthiophen-2-yl)-chloromethyl]-5-ethylfuran
CID 79083681
6-bromo-7-[chloro-(3,5-dichlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63432985
6-bromo-7-[chloro(furan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61084213
6-bromo-7-[(5-bromothiophen-2-yl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 55198333

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-bromo-7-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 79084025) is 6-bromo-7-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-bromo-7-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-bromo-7-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine is CCc1ccc(C(Cl)c2cc3c(cc2Br)OCCO3)o1.
What is the InChIKey of 6-bromo-7-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is VGKYPPGFYCLYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClO3/c1-2-9-3-4-12(20-9)15(17)10-7-13-14(8-11(10)16)19-6-5-18-13/h3-4,7-8,15H,2,5-6H2,1H3.
What are the key properties of 6-bromo-7-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
6-bromo-7-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 357.63 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 79084025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).