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

C19H23NO3 — CID 91024296

IUPAC3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)-1H-pyrrole-2,5-diol
SMILESCC(C)=CCOc1ccc(-c2c(O)[nH]c(O)c2C=C(C)C)cc1
InChIInChI=1S/C19H23NO3/c1-12(2)9-10-23-15-7-5-14(6-8-15)17-16(11-13(3)4)18(21)20-19(17)22/h5-9,11,20-22H,10H2,1-4H3
InChIKeyOWOQTISQEFKSHS-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.86
Rot. Bonds5

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

3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)-1H-pyrrole-2,5-diol (PubChem CID 91024296) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)-1H-pyrrole-2,5-diol
PubChem CID91024296
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)-1H-pyrrole-2,5-diol
SMILESCC(C)=CCOc1ccc(-c2c(O)[nH]c(O)c2C=C(C)C)cc1
InChIInChI=1S/C19H23NO3/c1-12(2)9-10-23-15-7-5-14(6-8-15)17-16(11-13(3)4)18(21)20-19(17)22/h5-9,11,20-22H,10H2,1-4H3
InChIKeyOWOQTISQEFKSHS-UHFFFAOYSA-N
XLogP4.86
TPSA65.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)-1H-pyrrole-2,5-diol?
The IUPAC name of 3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)-1H-pyrrole-2,5-diol (CID 91024296) is 3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)-1H-pyrrole-2,5-diol is CC(C)=CCOc1ccc(-c2c(O)[nH]c(O)c2C=C(C)C)cc1.
What is the InChIKey of 3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)-1H-pyrrole-2,5-diol?
The InChIKey is OWOQTISQEFKSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-12(2)9-10-23-15-7-5-14(6-8-15)17-16(11-13(3)4)18(21)20-19(17)22/h5-9,11,20-22H,10H2,1-4H3.
What are the key properties of 3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)-1H-pyrrole-2,5-diol?
3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)-1H-pyrrole-2,5-diol has a molecular weight of 313.40 g/mol, XLogP of 4.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)-1H-pyrrole-2,5-diol is sourced from PubChem (CID 91024296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).