5-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran

C14H17ClO3 — CID 55119762

IUPAC5-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
SMILESCC1Cc2cc(C(Cl)C3COCCO3)ccc2O1
InChIInChI=1S/C14H17ClO3/c1-9-6-11-7-10(2-3-12(11)18-9)14(15)13-8-16-4-5-17-13/h2-3,7,9,13-14H,4-6,8H2,1H3
InChIKeyILQHZBDHZIXHMW-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.71
Rot. Bonds2

About 5-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran

5-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran (PubChem CID 55119762) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is 5-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
PubChem CID55119762
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Name5-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
SMILESCC1Cc2cc(C(Cl)C3COCCO3)ccc2O1
InChIInChI=1S/C14H17ClO3/c1-9-6-11-7-10(2-3-12(11)18-9)14(15)13-8-16-4-5-17-13/h2-3,7,9,13-14H,4-6,8H2,1H3
InChIKeyILQHZBDHZIXHMW-UHFFFAOYSA-N
XLogP2.71
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran (CID 55119762) is 5-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran is CC1Cc2cc(C(Cl)C3COCCO3)ccc2O1.
What is the InChIKey of 5-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
The InChIKey is ILQHZBDHZIXHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-9-6-11-7-10(2-3-12(11)18-9)14(15)13-8-16-4-5-17-13/h2-3,7,9,13-14H,4-6,8H2,1H3.
What are the key properties of 5-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
5-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran has a molecular weight of 268.74 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 55119762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).