[4-[2-(5-cyano-2-benzofuran-1-yl)ethyl]-3-methoxyphenyl] acetate

C20H17NO4 — CID 67593696

IUPAC[4-[2-(5-cyano-2-benzofuran-1-yl)ethyl]-3-methoxyphenyl] acetate
SMILESCOc1cc(OC(C)=O)ccc1CCc1occ2cc(C#N)ccc12
InChIInChI=1S/C20H17NO4/c1-13(22)25-17-6-4-15(20(10-17)23-2)5-8-19-18-7-3-14(11-21)9-16(18)12-24-19/h3-4,6-7,9-10,12H,5,8H2,1-2H3
InChIKeyABLKNUKJHOCADF-UHFFFAOYSA-N
MW335.36 g/mol
LogP4.02
Rot. Bonds5

About [4-[2-(5-cyano-2-benzofuran-1-yl)ethyl]-3-methoxyphenyl] acetate

[4-[2-(5-cyano-2-benzofuran-1-yl)ethyl]-3-methoxyphenyl] acetate (PubChem CID 67593696) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is [4-[2-(5-cyano-2-benzofuran-1-yl)ethyl]-3-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[2-(5-cyano-2-benzofuran-1-yl)ethyl]-3-methoxyphenyl] acetate
PubChem CID67593696
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name[4-[2-(5-cyano-2-benzofuran-1-yl)ethyl]-3-methoxyphenyl] acetate
SMILESCOc1cc(OC(C)=O)ccc1CCc1occ2cc(C#N)ccc12
InChIInChI=1S/C20H17NO4/c1-13(22)25-17-6-4-15(20(10-17)23-2)5-8-19-18-7-3-14(11-21)9-16(18)12-24-19/h3-4,6-7,9-10,12H,5,8H2,1-2H3
InChIKeyABLKNUKJHOCADF-UHFFFAOYSA-N
XLogP4.02
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(5-cyano-2-benzofuran-1-yl)ethyl]-3-methoxyphenyl] acetate?
The IUPAC name of [4-[2-(5-cyano-2-benzofuran-1-yl)ethyl]-3-methoxyphenyl] acetate (CID 67593696) is [4-[2-(5-cyano-2-benzofuran-1-yl)ethyl]-3-methoxyphenyl] acetate.
What is the SMILES notation for [4-[2-(5-cyano-2-benzofuran-1-yl)ethyl]-3-methoxyphenyl] acetate?
The canonical SMILES for [4-[2-(5-cyano-2-benzofuran-1-yl)ethyl]-3-methoxyphenyl] acetate is COc1cc(OC(C)=O)ccc1CCc1occ2cc(C#N)ccc12.
What is the InChIKey of [4-[2-(5-cyano-2-benzofuran-1-yl)ethyl]-3-methoxyphenyl] acetate?
The InChIKey is ABLKNUKJHOCADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c1-13(22)25-17-6-4-15(20(10-17)23-2)5-8-19-18-7-3-14(11-21)9-16(18)12-24-19/h3-4,6-7,9-10,12H,5,8H2,1-2H3.
What are the key properties of [4-[2-(5-cyano-2-benzofuran-1-yl)ethyl]-3-methoxyphenyl] acetate?
[4-[2-(5-cyano-2-benzofuran-1-yl)ethyl]-3-methoxyphenyl] acetate has a molecular weight of 335.36 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(5-cyano-2-benzofuran-1-yl)ethyl]-3-methoxyphenyl] acetate is sourced from PubChem (CID 67593696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).