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

C15H15ClO3 — CID 79083570

IUPAC6-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCCc1ccc(C(Cl)c2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C15H15ClO3/c1-2-11-4-6-13(19-11)15(16)10-3-5-12-14(9-10)18-8-7-17-12/h3-6,9,15H,2,7-8H2,1H3
InChIKeyNWEDKJMKSOLDPD-UHFFFAOYSA-N
MW278.73 g/mol
LogP3.94
Rot. Bonds3

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

6-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 79083570) has the molecular formula C15H15ClO3 and a molecular weight of 278.73 g/mol. Its IUPAC name is 6-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID79083570
Molecular FormulaC15H15ClO3
Molecular Weight278.73 g/mol
Exact Mass278.07
IUPAC Name6-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCCc1ccc(C(Cl)c2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C15H15ClO3/c1-2-11-4-6-13(19-11)15(16)10-3-5-12-14(9-10)18-8-7-17-12/h3-6,9,15H,2,7-8H2,1H3
InChIKeyNWEDKJMKSOLDPD-UHFFFAOYSA-N
XLogP3.94
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.73
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 79084634
N-[2,3-dihydro-1,4-benzodioxin-6-yl-(5-ethylfuran-2-yl)methyl]ethanamine
CID 62346595
6-bromo-7-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 79084025
2-[chloro-(4-fluoro-3-methylphenyl)methyl]-5-ethylfuran
CID 79747562
6-(1-chloropropyl)-2,3-dihydro-1,4-benzodioxine
CID 61083741
7-[(5-bromofuran-2-yl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 61085543
6-[chloro-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61086135
6-(3-chlorohexan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 83051147
5-[bromo-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 79084281
6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 89291173
6-(3-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 66470243
6-(1-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 82081024

Frequently Asked Questions

What is the IUPAC name of 6-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 79083570) is 6-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine is CCc1ccc(C(Cl)c2ccc3c(c2)OCCO3)o1.
What is the InChIKey of 6-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is NWEDKJMKSOLDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO3/c1-2-11-4-6-13(19-11)15(16)10-3-5-12-14(9-10)18-8-7-17-12/h3-6,9,15H,2,7-8H2,1H3.
What are the key properties of 6-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
6-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 278.73 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 79083570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).