(3-cyanophenyl)methyl 2-(6-methoxy-1-benzofuran-3-yl)acetate

C19H15NO4 — CID 7901957

IUPAC(3-cyanophenyl)methyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
SMILESCOc1ccc2c(CC(=O)OCc3cccc(C#N)c3)coc2c1
InChIInChI=1S/C19H15NO4/c1-22-16-5-6-17-15(12-23-18(17)9-16)8-19(21)24-11-14-4-2-3-13(7-14)10-20/h2-7,9,12H,8,11H2,1H3
InChIKeyPELPMCITKBJSPJ-UHFFFAOYSA-N
MW321.33 g/mol
LogP3.60
Rot. Bonds5

About (3-cyanophenyl)methyl 2-(6-methoxy-1-benzofuran-3-yl)acetate

(3-cyanophenyl)methyl 2-(6-methoxy-1-benzofuran-3-yl)acetate (PubChem CID 7901957) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 2-(6-methoxy-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
PubChem CID7901957
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Name(3-cyanophenyl)methyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
SMILESCOc1ccc2c(CC(=O)OCc3cccc(C#N)c3)coc2c1
InChIInChI=1S/C19H15NO4/c1-22-16-5-6-17-15(12-23-18(17)9-16)8-19(21)24-11-14-4-2-3-13(7-14)10-20/h2-7,9,12H,8,11H2,1H3
InChIKeyPELPMCITKBJSPJ-UHFFFAOYSA-N
XLogP3.60
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 8961126
(4-cyanophenyl) 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7741382
2-oxopropyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 55327046
(2,5-dimethylphenyl)methyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7902091
[2-(2-cyanoanilino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 2126246
N'-[2-[4-(4-cyanophenyl)phenoxy]acetyl]-2-(6-methoxy-1-benzofuran-3-yl)acetohydrazide
CID 24636209
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 32971967
(3-cyanophenyl)methyl 2-(3,4-dimethoxyphenyl)acetate
CID 7766167
methyl 3-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]oxymethyl]benzoate
CID 8525344
methyl 2-[[2-(6-methoxy-1-benzofuran-3-yl)acetyl]oxymethyl]furan-3-carboxylate
CID 24626688
(3-cyanophenyl)methyl 5-(3-methoxyphenyl)-3-oxopentanoate
CID 68847873
N-benzyl-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 2598100

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 2-(6-methoxy-1-benzofuran-3-yl)acetate?
The IUPAC name of (3-cyanophenyl)methyl 2-(6-methoxy-1-benzofuran-3-yl)acetate (CID 7901957) is (3-cyanophenyl)methyl 2-(6-methoxy-1-benzofuran-3-yl)acetate.
What is the SMILES notation for (3-cyanophenyl)methyl 2-(6-methoxy-1-benzofuran-3-yl)acetate?
The canonical SMILES for (3-cyanophenyl)methyl 2-(6-methoxy-1-benzofuran-3-yl)acetate is COc1ccc2c(CC(=O)OCc3cccc(C#N)c3)coc2c1.
What is the InChIKey of (3-cyanophenyl)methyl 2-(6-methoxy-1-benzofuran-3-yl)acetate?
The InChIKey is PELPMCITKBJSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4/c1-22-16-5-6-17-15(12-23-18(17)9-16)8-19(21)24-11-14-4-2-3-13(7-14)10-20/h2-7,9,12H,8,11H2,1H3.
What are the key properties of (3-cyanophenyl)methyl 2-(6-methoxy-1-benzofuran-3-yl)acetate?
(3-cyanophenyl)methyl 2-(6-methoxy-1-benzofuran-3-yl)acetate has a molecular weight of 321.33 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 2-(6-methoxy-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 7901957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).