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

C24H27NO7 — CID 1153281

IUPAC(2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
SMILESCOc1ccc(CCN2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C24H27NO7/c1-14(26)21-22(16-7-9-18(30-3)20(13-16)32-5)25(24(28)23(21)27)11-10-15-6-8-17(29-2)19(12-15)31-4/h6-9,12-13,22,27H,10-11H2,1-5H3/t22-/m0/s1
InChIKeyJACIFTCYTJAYNH-QFIPXVFZSA-N
MW441.48 g/mol
LogP3.25
Rot. Bonds9

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

(2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one (PubChem CID 1153281) has the molecular formula C24H27NO7 and a molecular weight of 441.48 g/mol. Its IUPAC name is (2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
PubChem CID1153281
Molecular FormulaC24H27NO7
Molecular Weight441.48 g/mol
Exact Mass441.18
IUPAC Name(2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
SMILESCOc1ccc(CCN2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C24H27NO7/c1-14(26)21-22(16-7-9-18(30-3)20(13-16)32-5)25(24(28)23(21)27)11-10-15-6-8-17(29-2)19(12-15)31-4/h6-9,12-13,22,27H,10-11H2,1-5H3/t22-/m0/s1
InChIKeyJACIFTCYTJAYNH-QFIPXVFZSA-N
XLogP3.25
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
CID 648095
(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
(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
2-[(2R)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-diethylazanium
CID 7082644
(2S)-3-acetyl-1-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 7082647
(2R)-3-(cyclopropanecarbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 27371072
2-[3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetonitrile
CID 3157561
2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 43860006

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one (CID 1153281) is (2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one is COc1ccc(CCN2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of (2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is JACIFTCYTJAYNH-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H27NO7/c1-14(26)21-22(16-7-9-18(30-3)20(13-16)32-5)25(24(28)23(21)27)11-10-15-6-8-17(29-2)19(12-15)31-4/h6-9,12-13,22,27H,10-11H2,1-5H3/t22-/m0/s1.
What are the key properties of (2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one?
(2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 441.48 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 1153281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).