3-dodecyl-1-phenylpyrrole-2,5-diol

C22H33NO2 — CID 54114174

IUPAC3-dodecyl-1-phenylpyrrole-2,5-diol
SMILESCCCCCCCCCCCCc1cc(O)n(-c2ccccc2)c1O
InChIInChI=1S/C22H33NO2/c1-2-3-4-5-6-7-8-9-10-12-15-19-18-21(24)23(22(19)25)20-16-13-11-14-17-20/h11,13-14,16-18,24-25H,2-10,12,15H2,1H3
InChIKeyMKUUQMOJRLDIIT-UHFFFAOYSA-N
MW343.51 g/mol
LogP6.35
Rot. Bonds12

About 3-dodecyl-1-phenylpyrrole-2,5-diol

3-dodecyl-1-phenylpyrrole-2,5-diol (PubChem CID 54114174) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is 3-dodecyl-1-phenylpyrrole-2,5-diol.

Molecular Properties

Compound Name3-dodecyl-1-phenylpyrrole-2,5-diol
PubChem CID54114174
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name3-dodecyl-1-phenylpyrrole-2,5-diol
SMILESCCCCCCCCCCCCc1cc(O)n(-c2ccccc2)c1O
InChIInChI=1S/C22H33NO2/c1-2-3-4-5-6-7-8-9-10-12-15-19-18-21(24)23(22(19)25)20-16-13-11-14-17-20/h11,13-14,16-18,24-25H,2-10,12,15H2,1H3
InChIKeyMKUUQMOJRLDIIT-UHFFFAOYSA-N
XLogP6.35
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.51
LogP ≤ 56.35
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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Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-1-phenylpyrrole-2,5-diol?
The IUPAC name of 3-dodecyl-1-phenylpyrrole-2,5-diol (CID 54114174) is 3-dodecyl-1-phenylpyrrole-2,5-diol.
What is the SMILES notation for 3-dodecyl-1-phenylpyrrole-2,5-diol?
The canonical SMILES for 3-dodecyl-1-phenylpyrrole-2,5-diol is CCCCCCCCCCCCc1cc(O)n(-c2ccccc2)c1O.
What is the InChIKey of 3-dodecyl-1-phenylpyrrole-2,5-diol?
The InChIKey is MKUUQMOJRLDIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO2/c1-2-3-4-5-6-7-8-9-10-12-15-19-18-21(24)23(22(19)25)20-16-13-11-14-17-20/h11,13-14,16-18,24-25H,2-10,12,15H2,1H3.
What are the key properties of 3-dodecyl-1-phenylpyrrole-2,5-diol?
3-dodecyl-1-phenylpyrrole-2,5-diol has a molecular weight of 343.51 g/mol, XLogP of 6.35, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-1-phenylpyrrole-2,5-diol is sourced from PubChem (CID 54114174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).