2-butyl-4-hexoxy-2-phenylpyrrole

C20H29NO — CID 174431210

IUPAC2-butyl-4-hexoxy-2-phenylpyrrole
SMILESCCCCCCOC1=CC(CCCC)(c2ccccc2)N=C1
InChIInChI=1S/C20H29NO/c1-3-5-7-11-15-22-19-16-20(21-17-19,14-6-4-2)18-12-9-8-10-13-18/h8-10,12-13,16-17H,3-7,11,14-15H2,1-2H3
InChIKeyJBIFYORSUYSHBQ-UHFFFAOYSA-N
MW299.46 g/mol
LogP5.64
Rot. Bonds10

About 2-butyl-4-hexoxy-2-phenylpyrrole

2-butyl-4-hexoxy-2-phenylpyrrole (PubChem CID 174431210) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is 2-butyl-4-hexoxy-2-phenylpyrrole.

Molecular Properties

Compound Name2-butyl-4-hexoxy-2-phenylpyrrole
PubChem CID174431210
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name2-butyl-4-hexoxy-2-phenylpyrrole
SMILESCCCCCCOC1=CC(CCCC)(c2ccccc2)N=C1
InChIInChI=1S/C20H29NO/c1-3-5-7-11-15-22-19-16-20(21-17-19,14-6-4-2)18-12-9-8-10-13-18/h8-10,12-13,16-17H,3-7,11,14-15H2,1-2H3
InChIKeyJBIFYORSUYSHBQ-UHFFFAOYSA-N
XLogP5.64
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.46
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-butyl-4-hexoxy-2-phenylpyrrole?
The IUPAC name of 2-butyl-4-hexoxy-2-phenylpyrrole (CID 174431210) is 2-butyl-4-hexoxy-2-phenylpyrrole.
What is the SMILES notation for 2-butyl-4-hexoxy-2-phenylpyrrole?
The canonical SMILES for 2-butyl-4-hexoxy-2-phenylpyrrole is CCCCCCOC1=CC(CCCC)(c2ccccc2)N=C1.
What is the InChIKey of 2-butyl-4-hexoxy-2-phenylpyrrole?
The InChIKey is JBIFYORSUYSHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO/c1-3-5-7-11-15-22-19-16-20(21-17-19,14-6-4-2)18-12-9-8-10-13-18/h8-10,12-13,16-17H,3-7,11,14-15H2,1-2H3.
What are the key properties of 2-butyl-4-hexoxy-2-phenylpyrrole?
2-butyl-4-hexoxy-2-phenylpyrrole has a molecular weight of 299.46 g/mol, XLogP of 5.64, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-hexoxy-2-phenylpyrrole is sourced from PubChem (CID 174431210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).