tert-butyl 5-(4-fluorophenyl)-2,3-diphenylpyrrole-1-carboxylate

C27H24FNO2 — CID 101458522

IUPACtert-butyl 5-(4-fluorophenyl)-2,3-diphenylpyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(F)cc2)cc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H24FNO2/c1-27(2,3)31-26(30)29-24(20-14-16-22(28)17-15-20)18-23(19-10-6-4-7-11-19)25(29)21-12-8-5-9-13-21/h4-18H,1-3H3
InChIKeyUHHAHADPVLRTIY-UHFFFAOYSA-N
MW413.49 g/mol
LogP7.41
Rot. Bonds3

About tert-butyl 5-(4-fluorophenyl)-2,3-diphenylpyrrole-1-carboxylate

tert-butyl 5-(4-fluorophenyl)-2,3-diphenylpyrrole-1-carboxylate (PubChem CID 101458522) has the molecular formula C27H24FNO2 and a molecular weight of 413.49 g/mol. Its IUPAC name is tert-butyl 5-(4-fluorophenyl)-2,3-diphenylpyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-fluorophenyl)-2,3-diphenylpyrrole-1-carboxylate
PubChem CID101458522
Molecular FormulaC27H24FNO2
Molecular Weight413.49 g/mol
Exact Mass413.18
IUPAC Nametert-butyl 5-(4-fluorophenyl)-2,3-diphenylpyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(F)cc2)cc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H24FNO2/c1-27(2,3)31-26(30)29-24(20-14-16-22(28)17-15-20)18-23(19-10-6-4-7-11-19)25(29)21-12-8-5-9-13-21/h4-18H,1-3H3
InChIKeyUHHAHADPVLRTIY-UHFFFAOYSA-N
XLogP7.41
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.49
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-fluorophenyl)-2,3-diphenylpyrrole-1-carboxylate?
The IUPAC name of tert-butyl 5-(4-fluorophenyl)-2,3-diphenylpyrrole-1-carboxylate (CID 101458522) is tert-butyl 5-(4-fluorophenyl)-2,3-diphenylpyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-fluorophenyl)-2,3-diphenylpyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(4-fluorophenyl)-2,3-diphenylpyrrole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc(F)cc2)cc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of tert-butyl 5-(4-fluorophenyl)-2,3-diphenylpyrrole-1-carboxylate?
The InChIKey is UHHAHADPVLRTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO2/c1-27(2,3)31-26(30)29-24(20-14-16-22(28)17-15-20)18-23(19-10-6-4-7-11-19)25(29)21-12-8-5-9-13-21/h4-18H,1-3H3.
What are the key properties of tert-butyl 5-(4-fluorophenyl)-2,3-diphenylpyrrole-1-carboxylate?
tert-butyl 5-(4-fluorophenyl)-2,3-diphenylpyrrole-1-carboxylate has a molecular weight of 413.49 g/mol, XLogP of 7.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-fluorophenyl)-2,3-diphenylpyrrole-1-carboxylate is sourced from PubChem (CID 101458522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).