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

C23H23NO6 — CID 108687996

IUPAC[3-[4-hydroxy-1-(3-methoxyphenyl)-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
SMILESCOc1cccc(N2C(=O)C(O)=C(C(=O)C(C)C)C2c2cccc(OC(C)=O)c2)c1
InChIInChI=1S/C23H23NO6/c1-13(2)21(26)19-20(15-7-5-10-18(11-15)30-14(3)25)24(23(28)22(19)27)16-8-6-9-17(12-16)29-4/h5-13,20,27H,1-4H3
InChIKeyCWNOHNWNJNLIJW-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.75
Rot. Bonds6

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

[3-[4-hydroxy-1-(3-methoxyphenyl)-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate (PubChem CID 108687996) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is [3-[4-hydroxy-1-(3-methoxyphenyl)-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-hydroxy-1-(3-methoxyphenyl)-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
PubChem CID108687996
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name[3-[4-hydroxy-1-(3-methoxyphenyl)-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
SMILESCOc1cccc(N2C(=O)C(O)=C(C(=O)C(C)C)C2c2cccc(OC(C)=O)c2)c1
InChIInChI=1S/C23H23NO6/c1-13(2)21(26)19-20(15-7-5-10-18(11-15)30-14(3)25)24(23(28)22(19)27)16-8-6-9-17(12-16)29-4/h5-13,20,27H,1-4H3
InChIKeyCWNOHNWNJNLIJW-UHFFFAOYSA-N
XLogP3.75
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-hydroxy-1-(4-methoxyphenyl)-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
CID 108688257
1-(4-ethylphenyl)-4-hydroxy-2-(3-methoxyphenyl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108577369
3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-1-phenyl-2H-pyrrol-5-one
CID 134115145
4-hydroxy-1-(4-methoxyphenyl)-3-(2-methylpropanoyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 108688953
3-acetyl-4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-2H-pyrrol-5-one
CID 4638719
(2R)-3-acetyl-4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-2H-pyrrol-5-one
CID 949634
[3-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
CID 108688015
2-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108700536
(2R)-3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 780348
[3-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687983
4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 108666217
[3-[(3E)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687967

Frequently Asked Questions

What is the IUPAC name of [3-[4-hydroxy-1-(3-methoxyphenyl)-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate?
The IUPAC name of [3-[4-hydroxy-1-(3-methoxyphenyl)-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate (CID 108687996) is [3-[4-hydroxy-1-(3-methoxyphenyl)-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate.
What is the SMILES notation for [3-[4-hydroxy-1-(3-methoxyphenyl)-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate?
The canonical SMILES for [3-[4-hydroxy-1-(3-methoxyphenyl)-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate is COc1cccc(N2C(=O)C(O)=C(C(=O)C(C)C)C2c2cccc(OC(C)=O)c2)c1.
What is the InChIKey of [3-[4-hydroxy-1-(3-methoxyphenyl)-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate?
The InChIKey is CWNOHNWNJNLIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-13(2)21(26)19-20(15-7-5-10-18(11-15)30-14(3)25)24(23(28)22(19)27)16-8-6-9-17(12-16)29-4/h5-13,20,27H,1-4H3.
What are the key properties of [3-[4-hydroxy-1-(3-methoxyphenyl)-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate?
[3-[4-hydroxy-1-(3-methoxyphenyl)-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate has a molecular weight of 409.44 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-hydroxy-1-(3-methoxyphenyl)-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate is sourced from PubChem (CID 108687996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).