1-methyl-3-[(2,3,4,6-tetrafluoro-5-prop-2-enylphenyl)methyl]pyrrole-2,5-diol

C15H13F4NO2 — CID 123261653

IUPAC1-methyl-3-[(2,3,4,6-tetrafluoro-5-prop-2-enylphenyl)methyl]pyrrole-2,5-diol
SMILESC=CCc1c(F)c(F)c(F)c(Cc2cc(O)n(C)c2O)c1F
InChIInChI=1S/C15H13F4NO2/c1-3-4-8-11(16)9(13(18)14(19)12(8)17)5-7-6-10(21)20(2)15(7)22/h3,6,21-22H,1,4-5H2,2H3
InChIKeyUPEINXHFLQYQGV-UHFFFAOYSA-N
MW315.27 g/mol
LogP3.31
Rot. Bonds4

About 1-methyl-3-[(2,3,4,6-tetrafluoro-5-prop-2-enylphenyl)methyl]pyrrole-2,5-diol

1-methyl-3-[(2,3,4,6-tetrafluoro-5-prop-2-enylphenyl)methyl]pyrrole-2,5-diol (PubChem CID 123261653) has the molecular formula C15H13F4NO2 and a molecular weight of 315.27 g/mol. Its IUPAC name is 1-methyl-3-[(2,3,4,6-tetrafluoro-5-prop-2-enylphenyl)methyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-methyl-3-[(2,3,4,6-tetrafluoro-5-prop-2-enylphenyl)methyl]pyrrole-2,5-diol
PubChem CID123261653
Molecular FormulaC15H13F4NO2
Molecular Weight315.27 g/mol
Exact Mass315.09
IUPAC Name1-methyl-3-[(2,3,4,6-tetrafluoro-5-prop-2-enylphenyl)methyl]pyrrole-2,5-diol
SMILESC=CCc1c(F)c(F)c(F)c(Cc2cc(O)n(C)c2O)c1F
InChIInChI=1S/C15H13F4NO2/c1-3-4-8-11(16)9(13(18)14(19)12(8)17)5-7-6-10(21)20(2)15(7)22/h3,6,21-22H,1,4-5H2,2H3
InChIKeyUPEINXHFLQYQGV-UHFFFAOYSA-N
XLogP3.31
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(2,3,4,6-tetrafluoro-5-prop-2-enylphenyl)methyl]pyrrole-2,5-diol?
The IUPAC name of 1-methyl-3-[(2,3,4,6-tetrafluoro-5-prop-2-enylphenyl)methyl]pyrrole-2,5-diol (CID 123261653) is 1-methyl-3-[(2,3,4,6-tetrafluoro-5-prop-2-enylphenyl)methyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-methyl-3-[(2,3,4,6-tetrafluoro-5-prop-2-enylphenyl)methyl]pyrrole-2,5-diol?
The canonical SMILES for 1-methyl-3-[(2,3,4,6-tetrafluoro-5-prop-2-enylphenyl)methyl]pyrrole-2,5-diol is C=CCc1c(F)c(F)c(F)c(Cc2cc(O)n(C)c2O)c1F.
What is the InChIKey of 1-methyl-3-[(2,3,4,6-tetrafluoro-5-prop-2-enylphenyl)methyl]pyrrole-2,5-diol?
The InChIKey is UPEINXHFLQYQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4NO2/c1-3-4-8-11(16)9(13(18)14(19)12(8)17)5-7-6-10(21)20(2)15(7)22/h3,6,21-22H,1,4-5H2,2H3.
What are the key properties of 1-methyl-3-[(2,3,4,6-tetrafluoro-5-prop-2-enylphenyl)methyl]pyrrole-2,5-diol?
1-methyl-3-[(2,3,4,6-tetrafluoro-5-prop-2-enylphenyl)methyl]pyrrole-2,5-diol has a molecular weight of 315.27 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(2,3,4,6-tetrafluoro-5-prop-2-enylphenyl)methyl]pyrrole-2,5-diol is sourced from PubChem (CID 123261653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).