1-[4-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyloxy)butyl]pyrrole-2,5-dione

C16H15NO3 — CID 54022541

IUPAC1-[4-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyloxy)butyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCCCOC1=Cc2ccccc21
InChIInChI=1S/C16H15NO3/c18-15-7-8-16(19)17(15)9-3-4-10-20-14-11-12-5-1-2-6-13(12)14/h1-2,5-8,11H,3-4,9-10H2
InChIKeyKZXVHVOUOBXVEY-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.22
Rot. Bonds6

About 1-[4-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyloxy)butyl]pyrrole-2,5-dione

1-[4-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyloxy)butyl]pyrrole-2,5-dione (PubChem CID 54022541) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-[4-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyloxy)butyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyloxy)butyl]pyrrole-2,5-dione
PubChem CID54022541
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name1-[4-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyloxy)butyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCCCOC1=Cc2ccccc21
InChIInChI=1S/C16H15NO3/c18-15-7-8-16(19)17(15)9-3-4-10-20-14-11-12-5-1-2-6-13(12)14/h1-2,5-8,11H,3-4,9-10H2
InChIKeyKZXVHVOUOBXVEY-UHFFFAOYSA-N
XLogP2.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyloxy)butyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyloxy)butyl]pyrrole-2,5-dione (CID 54022541) is 1-[4-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyloxy)butyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyloxy)butyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyloxy)butyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1CCCCOC1=Cc2ccccc21.
What is the InChIKey of 1-[4-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyloxy)butyl]pyrrole-2,5-dione?
The InChIKey is KZXVHVOUOBXVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c18-15-7-8-16(19)17(15)9-3-4-10-20-14-11-12-5-1-2-6-13(12)14/h1-2,5-8,11H,3-4,9-10H2.
What are the key properties of 1-[4-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyloxy)butyl]pyrrole-2,5-dione?
1-[4-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyloxy)butyl]pyrrole-2,5-dione has a molecular weight of 269.30 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyloxy)butyl]pyrrole-2,5-dione is sourced from PubChem (CID 54022541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).