4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-1-(3-methoxypropyl)-3-propanoyl-2H-pyrrol-5-one

C21H29NO6 — CID 108693363

IUPAC4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-1-(3-methoxypropyl)-3-propanoyl-2H-pyrrol-5-one
SMILESCCC(=O)C1=C(O)C(=O)N(CCCOC)C1c1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C21H29NO6/c1-6-15(23)18-19(22(10-7-11-26-4)21(25)20(18)24)14-8-9-16(28-13(2)3)17(12-14)27-5/h8-9,12-13,19,24H,6-7,10-11H2,1-5H3
InChIKeyKWXKIYXXLNHDQK-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.19
Rot. Bonds10

About 4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-1-(3-methoxypropyl)-3-propanoyl-2H-pyrrol-5-one

4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-1-(3-methoxypropyl)-3-propanoyl-2H-pyrrol-5-one (PubChem CID 108693363) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is 4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-1-(3-methoxypropyl)-3-propanoyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-1-(3-methoxypropyl)-3-propanoyl-2H-pyrrol-5-one
PubChem CID108693363
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-1-(3-methoxypropyl)-3-propanoyl-2H-pyrrol-5-one
SMILESCCC(=O)C1=C(O)C(=O)N(CCCOC)C1c1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C21H29NO6/c1-6-15(23)18-19(22(10-7-11-26-4)21(25)20(18)24)14-8-9-16(28-13(2)3)17(12-14)27-5/h8-9,12-13,19,24H,6-7,10-11H2,1-5H3
InChIKeyKWXKIYXXLNHDQK-UHFFFAOYSA-N
XLogP3.19
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 3151228
4-hydroxy-3-propanoyl-1-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108702788
1-[3-(dimethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108693286
4-hydroxy-1-(2-methoxyethyl)-3-propanoyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108643678
2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108690089
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108693331
(2S)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 124605777
4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-propanoyl-1-propyl-2H-pyrrol-5-one
CID 108703194
1-(2-aminoethyl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 43859884
(2R)-3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 7098587
(2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one
CID 778013
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108693337

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-1-(3-methoxypropyl)-3-propanoyl-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-1-(3-methoxypropyl)-3-propanoyl-2H-pyrrol-5-one (CID 108693363) is 4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-1-(3-methoxypropyl)-3-propanoyl-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-1-(3-methoxypropyl)-3-propanoyl-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-1-(3-methoxypropyl)-3-propanoyl-2H-pyrrol-5-one is CCC(=O)C1=C(O)C(=O)N(CCCOC)C1c1ccc(OC(C)C)c(OC)c1.
What is the InChIKey of 4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-1-(3-methoxypropyl)-3-propanoyl-2H-pyrrol-5-one?
The InChIKey is KWXKIYXXLNHDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO6/c1-6-15(23)18-19(22(10-7-11-26-4)21(25)20(18)24)14-8-9-16(28-13(2)3)17(12-14)27-5/h8-9,12-13,19,24H,6-7,10-11H2,1-5H3.
What are the key properties of 4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-1-(3-methoxypropyl)-3-propanoyl-2H-pyrrol-5-one?
4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-1-(3-methoxypropyl)-3-propanoyl-2H-pyrrol-5-one has a molecular weight of 391.46 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-1-(3-methoxypropyl)-3-propanoyl-2H-pyrrol-5-one is sourced from PubChem (CID 108693363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).