1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)pyrrole-2,5-diol

C19H23NO4 — CID 91139409

IUPAC1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)pyrrole-2,5-diol
SMILESCC(C)=CCOc1ccc(-c2c(C=C(C)C)c(O)n(O)c2O)cc1
InChIInChI=1S/C19H23NO4/c1-12(2)9-10-24-15-7-5-14(6-8-15)17-16(11-13(3)4)18(21)20(23)19(17)22/h5-9,11,21-23H,10H2,1-4H3
InChIKeyHKWNETUFELXVFP-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.57
Rot. Bonds5

About 1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)pyrrole-2,5-diol

1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)pyrrole-2,5-diol (PubChem CID 91139409) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)pyrrole-2,5-diol
PubChem CID91139409
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)pyrrole-2,5-diol
SMILESCC(C)=CCOc1ccc(-c2c(C=C(C)C)c(O)n(O)c2O)cc1
InChIInChI=1S/C19H23NO4/c1-12(2)9-10-24-15-7-5-14(6-8-15)17-16(11-13(3)4)18(21)20(23)19(17)22/h5-9,11,21-23H,10H2,1-4H3
InChIKeyHKWNETUFELXVFP-UHFFFAOYSA-N
XLogP4.57
TPSA74.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)pyrrole-2,5-diol?
The IUPAC name of 1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)pyrrole-2,5-diol (CID 91139409) is 1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)pyrrole-2,5-diol?
The canonical SMILES for 1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)pyrrole-2,5-diol is CC(C)=CCOc1ccc(-c2c(C=C(C)C)c(O)n(O)c2O)cc1.
What is the InChIKey of 1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)pyrrole-2,5-diol?
The InChIKey is HKWNETUFELXVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-12(2)9-10-24-15-7-5-14(6-8-15)17-16(11-13(3)4)18(21)20(23)19(17)22/h5-9,11,21-23H,10H2,1-4H3.
What are the key properties of 1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)pyrrole-2,5-diol?
1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)pyrrole-2,5-diol has a molecular weight of 329.40 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)pyrrole-2,5-diol is sourced from PubChem (CID 91139409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).