1-hexyl-3,4-diphenylpyrrole-2,5-diol

C22H25NO2 — CID 91018926

IUPAC1-hexyl-3,4-diphenylpyrrole-2,5-diol
SMILESCCCCCCn1c(O)c(-c2ccccc2)c(-c2ccccc2)c1O
InChIInChI=1S/C22H25NO2/c1-2-3-4-11-16-23-21(24)19(17-12-7-5-8-13-17)20(22(23)25)18-14-9-6-10-15-18/h5-10,12-15,24-25H,2-4,11,16H2,1H3
InChIKeyRKWUOLUHNPMSJM-UHFFFAOYSA-N
MW335.45 g/mol
LogP5.81
Rot. Bonds7

About 1-hexyl-3,4-diphenylpyrrole-2,5-diol

1-hexyl-3,4-diphenylpyrrole-2,5-diol (PubChem CID 91018926) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-hexyl-3,4-diphenylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-hexyl-3,4-diphenylpyrrole-2,5-diol
PubChem CID91018926
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name1-hexyl-3,4-diphenylpyrrole-2,5-diol
SMILESCCCCCCn1c(O)c(-c2ccccc2)c(-c2ccccc2)c1O
InChIInChI=1S/C22H25NO2/c1-2-3-4-11-16-23-21(24)19(17-12-7-5-8-13-17)20(22(23)25)18-14-9-6-10-15-18/h5-10,12-15,24-25H,2-4,11,16H2,1H3
InChIKeyRKWUOLUHNPMSJM-UHFFFAOYSA-N
XLogP5.81
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4,5-Bis(4-hydroxyphenyl)-1-propylpyrrol-2-yl]phenol
CID 71457218
1-ethyl-3-(2-piperidinylidene)-1,3-dihydro-2H-indol-2-one
CID 878566
4-[1-Benzyl-4-(4-hydroxyphenyl)pyrrol-3-yl]phenol
CID 137631413
(3Z)-1-Methyl-5-phenyl-3-[(phenylamino)methylidene]-2,3-dihydro-1H-pyrrol-2-one
CID 768812
2-(2-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123175013
2-(4-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123536853
1-Methyl-3-phenylpyrrole-2,5-diol
CID 53881854
1-Hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol
CID 90945782
1-[[(3R,4S)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl]pyrrole-2,5-diol
CID 53966538
2-[4-[4-[(4-Fluorophenyl)-methoxymethyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54030180
5,6-Dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
CID 54264176
2-[4-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54291137

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3,4-diphenylpyrrole-2,5-diol?
The IUPAC name of 1-hexyl-3,4-diphenylpyrrole-2,5-diol (CID 91018926) is 1-hexyl-3,4-diphenylpyrrole-2,5-diol.
What is the SMILES notation for 1-hexyl-3,4-diphenylpyrrole-2,5-diol?
The canonical SMILES for 1-hexyl-3,4-diphenylpyrrole-2,5-diol is CCCCCCn1c(O)c(-c2ccccc2)c(-c2ccccc2)c1O.
What is the InChIKey of 1-hexyl-3,4-diphenylpyrrole-2,5-diol?
The InChIKey is RKWUOLUHNPMSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-2-3-4-11-16-23-21(24)19(17-12-7-5-8-13-17)20(22(23)25)18-14-9-6-10-15-18/h5-10,12-15,24-25H,2-4,11,16H2,1H3.
What are the key properties of 1-hexyl-3,4-diphenylpyrrole-2,5-diol?
1-hexyl-3,4-diphenylpyrrole-2,5-diol has a molecular weight of 335.45 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3,4-diphenylpyrrole-2,5-diol is sourced from PubChem (CID 91018926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).