[4-(1-butyl-4-hydroxy-5-oxo-3-propanoyl-2H-pyrrol-2-yl)phenyl] acetate

C19H23NO5 — CID 108663473

IUPAC[4-(1-butyl-4-hydroxy-5-oxo-3-propanoyl-2H-pyrrol-2-yl)phenyl] acetate
SMILESCCCCN1C(=O)C(O)=C(C(=O)CC)C1c1ccc(OC(C)=O)cc1
InChIInChI=1S/C19H23NO5/c1-4-6-11-20-17(16(15(22)5-2)18(23)19(20)24)13-7-9-14(10-8-13)25-12(3)21/h7-10,17,23H,4-6,11H2,1-3H3
InChIKeyYTMJMNLCYDOOOM-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.09
Rot. Bonds7

About [4-(1-butyl-4-hydroxy-5-oxo-3-propanoyl-2H-pyrrol-2-yl)phenyl] acetate

[4-(1-butyl-4-hydroxy-5-oxo-3-propanoyl-2H-pyrrol-2-yl)phenyl] acetate (PubChem CID 108663473) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is [4-(1-butyl-4-hydroxy-5-oxo-3-propanoyl-2H-pyrrol-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(1-butyl-4-hydroxy-5-oxo-3-propanoyl-2H-pyrrol-2-yl)phenyl] acetate
PubChem CID108663473
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name[4-(1-butyl-4-hydroxy-5-oxo-3-propanoyl-2H-pyrrol-2-yl)phenyl] acetate
SMILESCCCCN1C(=O)C(O)=C(C(=O)CC)C1c1ccc(OC(C)=O)cc1
InChIInChI=1S/C19H23NO5/c1-4-6-11-20-17(16(15(22)5-2)18(23)19(20)24)13-7-9-14(10-8-13)25-12(3)21/h7-10,17,23H,4-6,11H2,1-3H3
InChIKeyYTMJMNLCYDOOOM-UHFFFAOYSA-N
XLogP3.09
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1-butyl-4-hydroxy-5-oxo-3-propanoyl-2H-pyrrol-2-yl)phenyl] acetate?
The IUPAC name of [4-(1-butyl-4-hydroxy-5-oxo-3-propanoyl-2H-pyrrol-2-yl)phenyl] acetate (CID 108663473) is [4-(1-butyl-4-hydroxy-5-oxo-3-propanoyl-2H-pyrrol-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(1-butyl-4-hydroxy-5-oxo-3-propanoyl-2H-pyrrol-2-yl)phenyl] acetate?
The canonical SMILES for [4-(1-butyl-4-hydroxy-5-oxo-3-propanoyl-2H-pyrrol-2-yl)phenyl] acetate is CCCCN1C(=O)C(O)=C(C(=O)CC)C1c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-(1-butyl-4-hydroxy-5-oxo-3-propanoyl-2H-pyrrol-2-yl)phenyl] acetate?
The InChIKey is YTMJMNLCYDOOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-4-6-11-20-17(16(15(22)5-2)18(23)19(20)24)13-7-9-14(10-8-13)25-12(3)21/h7-10,17,23H,4-6,11H2,1-3H3.
What are the key properties of [4-(1-butyl-4-hydroxy-5-oxo-3-propanoyl-2H-pyrrol-2-yl)phenyl] acetate?
[4-(1-butyl-4-hydroxy-5-oxo-3-propanoyl-2H-pyrrol-2-yl)phenyl] acetate has a molecular weight of 345.40 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-butyl-4-hydroxy-5-oxo-3-propanoyl-2H-pyrrol-2-yl)phenyl] acetate is sourced from PubChem (CID 108663473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).