1-benzyl-3,4-bis[(Z)-octadec-11-enoxy]pyrrole

C47H79NO2 — CID 141368204

IUPAC1-benzyl-3,4-bis[(Z)-octadec-11-enoxy]pyrrole
SMILESCCCCCC/C=C\CCCCCCCCCCOc1cn(Cc2ccccc2)cc1OCCCCCCCCCC/C=C\CCCCCC
InChIInChI=1S/C47H79NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-49-46-43-48(42-45-38-34-33-35-39-45)44-47(46)50-41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,33-35,38-39,43-44H,3-12,17-32,36-37,40-42H2,1-2H3/b15-13-,16-14-
InChIKeyOTRAKCFFJVNROE-VMNXYWKNSA-N
MW690.15 g/mol
LogP15.37
Rot. Bonds36

About 1-benzyl-3,4-bis[(Z)-octadec-11-enoxy]pyrrole

1-benzyl-3,4-bis[(Z)-octadec-11-enoxy]pyrrole (PubChem CID 141368204) has the molecular formula C47H79NO2 and a molecular weight of 690.15 g/mol. Its IUPAC name is 1-benzyl-3,4-bis[(Z)-octadec-11-enoxy]pyrrole.

Molecular Properties

Compound Name1-benzyl-3,4-bis[(Z)-octadec-11-enoxy]pyrrole
PubChem CID141368204
Molecular FormulaC47H79NO2
Molecular Weight690.15 g/mol
Exact Mass689.61
IUPAC Name1-benzyl-3,4-bis[(Z)-octadec-11-enoxy]pyrrole
SMILESCCCCCC/C=C\CCCCCCCCCCOc1cn(Cc2ccccc2)cc1OCCCCCCCCCC/C=C\CCCCCC
InChIInChI=1S/C47H79NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-49-46-43-48(42-45-38-34-33-35-39-45)44-47(46)50-41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,33-35,38-39,43-44H,3-12,17-32,36-37,40-42H2,1-2H3/b15-13-,16-14-
InChIKeyOTRAKCFFJVNROE-VMNXYWKNSA-N
XLogP15.37
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.15
LogP ≤ 515.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,4-bis[(Z)-octadec-11-enoxy]pyrrole?
The IUPAC name of 1-benzyl-3,4-bis[(Z)-octadec-11-enoxy]pyrrole (CID 141368204) is 1-benzyl-3,4-bis[(Z)-octadec-11-enoxy]pyrrole.
What is the SMILES notation for 1-benzyl-3,4-bis[(Z)-octadec-11-enoxy]pyrrole?
The canonical SMILES for 1-benzyl-3,4-bis[(Z)-octadec-11-enoxy]pyrrole is CCCCCC/C=C\CCCCCCCCCCOc1cn(Cc2ccccc2)cc1OCCCCCCCCCC/C=C\CCCCCC.
What is the InChIKey of 1-benzyl-3,4-bis[(Z)-octadec-11-enoxy]pyrrole?
The InChIKey is OTRAKCFFJVNROE-VMNXYWKNSA-N. The full InChI is InChI=1S/C47H79NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-49-46-43-48(42-45-38-34-33-35-39-45)44-47(46)50-41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,33-35,38-39,43-44H,3-12,17-32,36-37,40-42H2,1-2H3/b15-13-,16-14-.
What are the key properties of 1-benzyl-3,4-bis[(Z)-octadec-11-enoxy]pyrrole?
1-benzyl-3,4-bis[(Z)-octadec-11-enoxy]pyrrole has a molecular weight of 690.15 g/mol, XLogP of 15.37, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,4-bis[(Z)-octadec-11-enoxy]pyrrole is sourced from PubChem (CID 141368204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).