3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl 2-chloroacetate

C22H23ClO6 — CID 53320585

IUPAC3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl 2-chloroacetate
SMILESCOc1ccc(-c2cc3cc(CCCOC(=O)CCl)cc(OC)c3o2)cc1OC
InChIInChI=1S/C22H23ClO6/c1-25-17-7-6-15(11-19(17)26-2)18-12-16-9-14(5-4-8-28-21(24)13-23)10-20(27-3)22(16)29-18/h6-7,9-12H,4-5,8,13H2,1-3H3
InChIKeyQIEVCXUJKXIWRY-UHFFFAOYSA-N
MW418.87 g/mol
LogP4.84
Rot. Bonds9

About 3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl 2-chloroacetate

3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl 2-chloroacetate (PubChem CID 53320585) has the molecular formula C22H23ClO6 and a molecular weight of 418.87 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl 2-chloroacetate.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl 2-chloroacetate
PubChem CID53320585
Molecular FormulaC22H23ClO6
Molecular Weight418.87 g/mol
Exact Mass418.12
IUPAC Name3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl 2-chloroacetate
SMILESCOc1ccc(-c2cc3cc(CCCOC(=O)CCl)cc(OC)c3o2)cc1OC
InChIInChI=1S/C22H23ClO6/c1-25-17-7-6-15(11-19(17)26-2)18-12-16-9-14(5-4-8-28-21(24)13-23)10-20(27-3)22(16)29-18/h6-7,9-12H,4-5,8,13H2,1-3H3
InChIKeyQIEVCXUJKXIWRY-UHFFFAOYSA-N
XLogP4.84
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.87
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl 2-chloroacetate?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl 2-chloroacetate (CID 53320585) is 3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl 2-chloroacetate.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl 2-chloroacetate?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl 2-chloroacetate is COc1ccc(-c2cc3cc(CCCOC(=O)CCl)cc(OC)c3o2)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl 2-chloroacetate?
The InChIKey is QIEVCXUJKXIWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClO6/c1-25-17-7-6-15(11-19(17)26-2)18-12-16-9-14(5-4-8-28-21(24)13-23)10-20(27-3)22(16)29-18/h6-7,9-12H,4-5,8,13H2,1-3H3.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl 2-chloroacetate?
3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl 2-chloroacetate has a molecular weight of 418.87 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl 2-chloroacetate is sourced from PubChem (CID 53320585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).