1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrole-2,5-dione

C19H23NO4 — CID 641729

IUPAC1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrole-2,5-dione
SMILESCC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N(O)C2=O)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/h5-9,13,23H,10-11H2,1-4H3
InChIKeyOJSZXJGYUVZRNU-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.59
Rot. Bonds6

About 1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrole-2,5-dione

1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrole-2,5-dione (PubChem CID 641729) 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-methylpropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrole-2,5-dione
PubChem CID641729
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrole-2,5-dione
SMILESCC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N(O)C2=O)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/h5-9,13,23H,10-11H2,1-4H3
InChIKeyOJSZXJGYUVZRNU-UHFFFAOYSA-N
XLogP3.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-methylpropyl)pyrrole-2,5-dione?
The IUPAC name of 1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrole-2,5-dione (CID 641729) is 1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrole-2,5-dione?
The canonical SMILES for 1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrole-2,5-dione is CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N(O)C2=O)cc1.
What is the InChIKey of 1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrole-2,5-dione?
The InChIKey is OJSZXJGYUVZRNU-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/h5-9,13,23H,10-11H2,1-4H3.
What are the key properties of 1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrole-2,5-dione?
1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrole-2,5-dione has a molecular weight of 329.40 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrole-2,5-dione is sourced from PubChem (CID 641729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).