2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one

C21H29NO6 — CID 108580522

IUPAC2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
SMILESCOCCCN1C(=O)C(O)=C(C(=O)CC(C)C)C1c1cccc(OC)c1OC
InChIInChI=1S/C21H29NO6/c1-13(2)12-15(23)17-18(14-8-6-9-16(27-4)20(14)28-5)22(10-7-11-26-3)21(25)19(17)24/h6,8-9,13,18,24H,7,10-12H2,1-5H3
InChIKeyZJSPEXRXXZOIQN-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.05
Rot. Bonds10

About 2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one

2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one (PubChem CID 108580522) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is 2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
PubChem CID108580522
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
SMILESCOCCCN1C(=O)C(O)=C(C(=O)CC(C)C)C1c1cccc(OC)c1OC
InChIInChI=1S/C21H29NO6/c1-13(2)12-15(23)17-18(14-8-6-9-16(27-4)20(14)28-5)22(10-7-11-26-3)21(25)19(17)24/h6,8-9,13,18,24H,7,10-12H2,1-5H3
InChIKeyZJSPEXRXXZOIQN-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
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

4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2-(1-methylindol-3-yl)-2H-pyrrol-5-one
CID 108605873
2-(2,3-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 108580536
2-(furan-2-yl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 43859958
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 108614622
4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one
CID 108610128
1-butyl-2-(2,3-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
CID 108615317
3-(5-chloro-1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 108580535
2-(2-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one
CID 108603176
3-(furan-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 108614627
4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylpropanoyl)-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108585927
4-hydroxy-1-(2-methoxyethyl)-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108612096
4-hydroxy-1-(2-hydroxyphenyl)-2-(2-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108579072

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one (CID 108580522) is 2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one is COCCCN1C(=O)C(O)=C(C(=O)CC(C)C)C1c1cccc(OC)c1OC.
What is the InChIKey of 2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The InChIKey is ZJSPEXRXXZOIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO6/c1-13(2)12-15(23)17-18(14-8-6-9-16(27-4)20(14)28-5)22(10-7-11-26-3)21(25)19(17)24/h6,8-9,13,18,24H,7,10-12H2,1-5H3.
What are the key properties of 2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one has a molecular weight of 391.46 g/mol, XLogP of 3.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108580522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).