4-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)butanenitrile

C19H19NO2 — CID 14484899

IUPAC4-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)butanenitrile
SMILESN#CCCCc1cc2c(cc1OCc1ccccc1)CCO2
InChIInChI=1S/C19H19NO2/c20-10-5-4-8-16-12-18-17(9-11-21-18)13-19(16)22-14-15-6-2-1-3-7-15/h1-3,6-7,12-13H,4-5,8-9,11,14H2
InChIKeyNDBJSUYAAHXUIZ-UHFFFAOYSA-N
MW293.37 g/mol
LogP4.05
Rot. Bonds6

About 4-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)butanenitrile

4-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)butanenitrile (PubChem CID 14484899) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)butanenitrile.

Molecular Properties

Compound Name4-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)butanenitrile
PubChem CID14484899
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name4-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)butanenitrile
SMILESN#CCCCc1cc2c(cc1OCc1ccccc1)CCO2
InChIInChI=1S/C19H19NO2/c20-10-5-4-8-16-12-18-17(9-11-21-18)13-19(16)22-14-15-6-2-1-3-7-15/h1-3,6-7,12-13H,4-5,8-9,11,14H2
InChIKeyNDBJSUYAAHXUIZ-UHFFFAOYSA-N
XLogP4.05
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)butanenitrile?
The IUPAC name of 4-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)butanenitrile (CID 14484899) is 4-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)butanenitrile.
What is the SMILES notation for 4-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)butanenitrile?
The canonical SMILES for 4-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)butanenitrile is N#CCCCc1cc2c(cc1OCc1ccccc1)CCO2.
What is the InChIKey of 4-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)butanenitrile?
The InChIKey is NDBJSUYAAHXUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2/c20-10-5-4-8-16-12-18-17(9-11-21-18)13-19(16)22-14-15-6-2-1-3-7-15/h1-3,6-7,12-13H,4-5,8-9,11,14H2.
What are the key properties of 4-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)butanenitrile?
4-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)butanenitrile has a molecular weight of 293.37 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)butanenitrile is sourced from PubChem (CID 14484899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).