3-(3-methoxy-3-methylbutoxy)-1-benzofuran-2-carbonitrile

C15H17NO3 — CID 103033724

IUPAC3-(3-methoxy-3-methylbutoxy)-1-benzofuran-2-carbonitrile
SMILESCOC(C)(C)CCOc1c(C#N)oc2ccccc12
InChIInChI=1S/C15H17NO3/c1-15(2,17-3)8-9-18-14-11-6-4-5-7-12(11)19-13(14)10-16/h4-7H,8-9H2,1-3H3
InChIKeyGQTNUDSTYPDTFC-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.50
Rot. Bonds5

About 3-(3-methoxy-3-methylbutoxy)-1-benzofuran-2-carbonitrile

3-(3-methoxy-3-methylbutoxy)-1-benzofuran-2-carbonitrile (PubChem CID 103033724) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-(3-methoxy-3-methylbutoxy)-1-benzofuran-2-carbonitrile.

Molecular Properties

Compound Name3-(3-methoxy-3-methylbutoxy)-1-benzofuran-2-carbonitrile
PubChem CID103033724
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name3-(3-methoxy-3-methylbutoxy)-1-benzofuran-2-carbonitrile
SMILESCOC(C)(C)CCOc1c(C#N)oc2ccccc12
InChIInChI=1S/C15H17NO3/c1-15(2,17-3)8-9-18-14-11-6-4-5-7-12(11)19-13(14)10-16/h4-7H,8-9H2,1-3H3
InChIKeyGQTNUDSTYPDTFC-UHFFFAOYSA-N
XLogP3.50
TPSA55.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-3-methylbutoxy)-1-benzofuran-2-carbonitrile?
The IUPAC name of 3-(3-methoxy-3-methylbutoxy)-1-benzofuran-2-carbonitrile (CID 103033724) is 3-(3-methoxy-3-methylbutoxy)-1-benzofuran-2-carbonitrile.
What is the SMILES notation for 3-(3-methoxy-3-methylbutoxy)-1-benzofuran-2-carbonitrile?
The canonical SMILES for 3-(3-methoxy-3-methylbutoxy)-1-benzofuran-2-carbonitrile is COC(C)(C)CCOc1c(C#N)oc2ccccc12.
What is the InChIKey of 3-(3-methoxy-3-methylbutoxy)-1-benzofuran-2-carbonitrile?
The InChIKey is GQTNUDSTYPDTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-15(2,17-3)8-9-18-14-11-6-4-5-7-12(11)19-13(14)10-16/h4-7H,8-9H2,1-3H3.
What are the key properties of 3-(3-methoxy-3-methylbutoxy)-1-benzofuran-2-carbonitrile?
3-(3-methoxy-3-methylbutoxy)-1-benzofuran-2-carbonitrile has a molecular weight of 259.31 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-3-methylbutoxy)-1-benzofuran-2-carbonitrile is sourced from PubChem (CID 103033724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).