(Z)-2-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-3-naphthalen-1-ylprop-2-enenitrile

C22H17NO — CID 102248877

IUPAC(Z)-2-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-3-naphthalen-1-ylprop-2-enenitrile
SMILESCc1cc2c(c(/C(C#N)=C/c3cccc4ccccc34)c1)OCC2
InChIInChI=1S/C22H17NO/c1-15-11-18-9-10-24-22(18)21(12-15)19(14-23)13-17-7-4-6-16-5-2-3-8-20(16)17/h2-8,11-13H,9-10H2,1H3/b19-13+
InChIKeyRQCYCCJMXOZBMH-CPNJWEJPSA-N
MW311.38 g/mol
LogP5.15
Rot. Bonds2

About (Z)-2-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-3-naphthalen-1-ylprop-2-enenitrile

(Z)-2-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-3-naphthalen-1-ylprop-2-enenitrile (PubChem CID 102248877) has the molecular formula C22H17NO and a molecular weight of 311.38 g/mol. Its IUPAC name is (Z)-2-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-3-naphthalen-1-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-3-naphthalen-1-ylprop-2-enenitrile
PubChem CID102248877
Molecular FormulaC22H17NO
Molecular Weight311.38 g/mol
Exact Mass311.13
IUPAC Name(Z)-2-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-3-naphthalen-1-ylprop-2-enenitrile
SMILESCc1cc2c(c(/C(C#N)=C/c3cccc4ccccc34)c1)OCC2
InChIInChI=1S/C22H17NO/c1-15-11-18-9-10-24-22(18)21(12-15)19(14-23)13-17-7-4-6-16-5-2-3-8-20(16)17/h2-8,11-13H,9-10H2,1H3/b19-13+
InChIKeyRQCYCCJMXOZBMH-CPNJWEJPSA-N
XLogP5.15
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.38
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-3-naphthalen-1-ylprop-2-enenitrile?
The IUPAC name of (Z)-2-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-3-naphthalen-1-ylprop-2-enenitrile (CID 102248877) is (Z)-2-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-3-naphthalen-1-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-2-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-3-naphthalen-1-ylprop-2-enenitrile?
The canonical SMILES for (Z)-2-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-3-naphthalen-1-ylprop-2-enenitrile is Cc1cc2c(c(/C(C#N)=C/c3cccc4ccccc34)c1)OCC2.
What is the InChIKey of (Z)-2-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-3-naphthalen-1-ylprop-2-enenitrile?
The InChIKey is RQCYCCJMXOZBMH-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H17NO/c1-15-11-18-9-10-24-22(18)21(12-15)19(14-23)13-17-7-4-6-16-5-2-3-8-20(16)17/h2-8,11-13H,9-10H2,1H3/b19-13+.
What are the key properties of (Z)-2-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-3-naphthalen-1-ylprop-2-enenitrile?
(Z)-2-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-3-naphthalen-1-ylprop-2-enenitrile has a molecular weight of 311.38 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-3-naphthalen-1-ylprop-2-enenitrile is sourced from PubChem (CID 102248877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).