5-tert-butyl-3-ethoxy-2,2-diphenylpyrrole

C22H25NO — CID 11109980

IUPAC5-tert-butyl-3-ethoxy-2,2-diphenylpyrrole
SMILESCCOC1=CC(C(C)(C)C)=NC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO/c1-5-24-20-16-19(21(2,3)4)23-22(20,17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-16H,5H2,1-4H3
InChIKeyVLVKTEGBIPNPIK-UHFFFAOYSA-N
MW319.45 g/mol
LogP5.35
Rot. Bonds4

About 5-tert-butyl-3-ethoxy-2,2-diphenylpyrrole

5-tert-butyl-3-ethoxy-2,2-diphenylpyrrole (PubChem CID 11109980) has the molecular formula C22H25NO and a molecular weight of 319.45 g/mol. Its IUPAC name is 5-tert-butyl-3-ethoxy-2,2-diphenylpyrrole.

Molecular Properties

Compound Name5-tert-butyl-3-ethoxy-2,2-diphenylpyrrole
PubChem CID11109980
Molecular FormulaC22H25NO
Molecular Weight319.45 g/mol
Exact Mass319.19
IUPAC Name5-tert-butyl-3-ethoxy-2,2-diphenylpyrrole
SMILESCCOC1=CC(C(C)(C)C)=NC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO/c1-5-24-20-16-19(21(2,3)4)23-22(20,17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-16H,5H2,1-4H3
InChIKeyVLVKTEGBIPNPIK-UHFFFAOYSA-N
XLogP5.35
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.45
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-ethoxy-2,2-diphenylpyrrole?
The IUPAC name of 5-tert-butyl-3-ethoxy-2,2-diphenylpyrrole (CID 11109980) is 5-tert-butyl-3-ethoxy-2,2-diphenylpyrrole.
What is the SMILES notation for 5-tert-butyl-3-ethoxy-2,2-diphenylpyrrole?
The canonical SMILES for 5-tert-butyl-3-ethoxy-2,2-diphenylpyrrole is CCOC1=CC(C(C)(C)C)=NC1(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-tert-butyl-3-ethoxy-2,2-diphenylpyrrole?
The InChIKey is VLVKTEGBIPNPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO/c1-5-24-20-16-19(21(2,3)4)23-22(20,17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-16H,5H2,1-4H3.
What are the key properties of 5-tert-butyl-3-ethoxy-2,2-diphenylpyrrole?
5-tert-butyl-3-ethoxy-2,2-diphenylpyrrole has a molecular weight of 319.45 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-ethoxy-2,2-diphenylpyrrole is sourced from PubChem (CID 11109980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).