4-(1-benzofuran-2-yl)-2-[4-(1-benzofuran-2-yl)but-3-enylperoxy]buta-2,3-dienenitrile

C24H17NO4 — CID 58761300

IUPAC4-(1-benzofuran-2-yl)-2-[4-(1-benzofuran-2-yl)but-3-enylperoxy]buta-2,3-dienenitrile
SMILESN#CC(=C=Cc1cc2ccccc2o1)OOCCC=Cc1cc2ccccc2o1
InChIInChI=1S/C24H17NO4/c25-17-22(13-12-21-16-19-8-2-4-11-24(19)28-21)29-26-14-6-5-9-20-15-18-7-1-3-10-23(18)27-20/h1-5,7-12,15-16H,6,14H2
InChIKeyKPOKTSMBYVAPDJ-UHFFFAOYSA-N
MW383.40 g/mol
LogP6.25
Rot. Bonds7

About 4-(1-benzofuran-2-yl)-2-[4-(1-benzofuran-2-yl)but-3-enylperoxy]buta-2,3-dienenitrile

4-(1-benzofuran-2-yl)-2-[4-(1-benzofuran-2-yl)but-3-enylperoxy]buta-2,3-dienenitrile (PubChem CID 58761300) has the molecular formula C24H17NO4 and a molecular weight of 383.40 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-2-[4-(1-benzofuran-2-yl)but-3-enylperoxy]buta-2,3-dienenitrile.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-2-[4-(1-benzofuran-2-yl)but-3-enylperoxy]buta-2,3-dienenitrile
PubChem CID58761300
Molecular FormulaC24H17NO4
Molecular Weight383.40 g/mol
Exact Mass383.12
IUPAC Name4-(1-benzofuran-2-yl)-2-[4-(1-benzofuran-2-yl)but-3-enylperoxy]buta-2,3-dienenitrile
SMILESN#CC(=C=Cc1cc2ccccc2o1)OOCCC=Cc1cc2ccccc2o1
InChIInChI=1S/C24H17NO4/c25-17-22(13-12-21-16-19-8-2-4-11-24(19)28-21)29-26-14-6-5-9-20-15-18-7-1-3-10-23(18)27-20/h1-5,7-12,15-16H,6,14H2
InChIKeyKPOKTSMBYVAPDJ-UHFFFAOYSA-N
XLogP6.25
TPSA68.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.40
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-2-[4-(1-benzofuran-2-yl)but-3-enylperoxy]buta-2,3-dienenitrile?
The IUPAC name of 4-(1-benzofuran-2-yl)-2-[4-(1-benzofuran-2-yl)but-3-enylperoxy]buta-2,3-dienenitrile (CID 58761300) is 4-(1-benzofuran-2-yl)-2-[4-(1-benzofuran-2-yl)but-3-enylperoxy]buta-2,3-dienenitrile.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-2-[4-(1-benzofuran-2-yl)but-3-enylperoxy]buta-2,3-dienenitrile?
The canonical SMILES for 4-(1-benzofuran-2-yl)-2-[4-(1-benzofuran-2-yl)but-3-enylperoxy]buta-2,3-dienenitrile is N#CC(=C=Cc1cc2ccccc2o1)OOCCC=Cc1cc2ccccc2o1.
What is the InChIKey of 4-(1-benzofuran-2-yl)-2-[4-(1-benzofuran-2-yl)but-3-enylperoxy]buta-2,3-dienenitrile?
The InChIKey is KPOKTSMBYVAPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO4/c25-17-22(13-12-21-16-19-8-2-4-11-24(19)28-21)29-26-14-6-5-9-20-15-18-7-1-3-10-23(18)27-20/h1-5,7-12,15-16H,6,14H2.
What are the key properties of 4-(1-benzofuran-2-yl)-2-[4-(1-benzofuran-2-yl)but-3-enylperoxy]buta-2,3-dienenitrile?
4-(1-benzofuran-2-yl)-2-[4-(1-benzofuran-2-yl)but-3-enylperoxy]buta-2,3-dienenitrile has a molecular weight of 383.40 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-2-[4-(1-benzofuran-2-yl)but-3-enylperoxy]buta-2,3-dienenitrile is sourced from PubChem (CID 58761300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).