3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one

C23H25NO7 — CID 648095

IUPAC3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O
InChIInChI=1S/C23H25NO7/c1-13(25)20-21(15-6-7-16(26)18(12-15)30-3)24(23(28)22(20)27)10-9-14-5-8-17(29-2)19(11-14)31-4/h5-8,11-12,21,26-27H,9-10H2,1-4H3
InChIKeyKXCWKQLZZOTILR-UHFFFAOYSA-N
MW427.45 g/mol
LogP2.95
Rot. Bonds8

About 3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one

3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one (PubChem CID 648095) has the molecular formula C23H25NO7 and a molecular weight of 427.45 g/mol. Its IUPAC name is 3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
PubChem CID648095
Molecular FormulaC23H25NO7
Molecular Weight427.45 g/mol
Exact Mass427.16
IUPAC Name3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O
InChIInChI=1S/C23H25NO7/c1-13(25)20-21(15-6-7-16(26)18(12-15)30-3)24(23(28)22(20)27)10-9-14-5-8-17(29-2)19(11-14)31-4/h5-8,11-12,21,26-27H,9-10H2,1-4H3
InChIKeyKXCWKQLZZOTILR-UHFFFAOYSA-N
XLogP2.95
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 1153281
(2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 1153133
3-acetyl-2-(4-tert-butylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 3145976
3-acetyl-4-hydroxy-1-(2-hydroxyethyl)-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
CID 3327717
(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
3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 3151228
2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4244716
(2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1153217
3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-methyl-2H-pyrrol-5-one
CID 3407905
(2S)-3-acetyl-1-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 7082647
2-[(2R)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-diethylazanium
CID 7082644

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one (CID 648095) is 3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one is COc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O.
What is the InChIKey of 3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is KXCWKQLZZOTILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO7/c1-13(25)20-21(15-6-7-16(26)18(12-15)30-3)24(23(28)22(20)27)10-9-14-5-8-17(29-2)19(11-14)31-4/h5-8,11-12,21,26-27H,9-10H2,1-4H3.
What are the key properties of 3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one?
3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 427.45 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 648095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).