[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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Related Compounds

[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-1-propyl-2H-pyrrol-2-yl]phenyl] acetate
CID 108663558
4-hydroxy-2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-3-propanoyl-2H-pyrrol-5-one
CID 108689215
ethyl 1-butyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 155343121
2-[4-(dimethylamino)phenyl]-4-hydroxy-3-propanoyl-1-propyl-2H-pyrrol-5-one
CID 108615886
(2S)-3-acetyl-1-butyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 7395129
1-butyl-2-(4-ethylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108649783
3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-2H-pyrrol-5-one
CID 108635843
3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 2875928
(2S)-3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 7386685
3-acetyl-2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-2H-pyrrol-5-one
CID 51138457
3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 3584977
4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-2-phenyl-3-propanoyl-2H-pyrrol-5-one
CID 108599239

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).