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

C26H31NO5 — CID 3145976

IUPAC3-acetyl-2-(4-tert-butylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
SMILESCOc1ccc(CCN2C(=O)C(O)=C(C(C)=O)C2c2ccc(C(C)(C)C)cc2)cc1OC
InChIInChI=1S/C26H31NO5/c1-16(28)22-23(18-8-10-19(11-9-18)26(2,3)4)27(25(30)24(22)29)14-13-17-7-12-20(31-5)21(15-17)32-6/h7-12,15,23,29H,13-14H2,1-6H3
InChIKeyFIAYYBJXNQOTIE-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.53
Rot. Bonds7

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

3-acetyl-2-(4-tert-butylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one (PubChem CID 3145976) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-acetyl-2-(4-tert-butylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-2-(4-tert-butylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
PubChem CID3145976
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name3-acetyl-2-(4-tert-butylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
SMILESCOc1ccc(CCN2C(=O)C(O)=C(C(C)=O)C2c2ccc(C(C)(C)C)cc2)cc1OC
InChIInChI=1S/C26H31NO5/c1-16(28)22-23(18-8-10-19(11-9-18)26(2,3)4)27(25(30)24(22)29)14-13-17-7-12-20(31-5)21(15-17)32-6/h7-12,15,23,29H,13-14H2,1-6H3
InChIKeyFIAYYBJXNQOTIE-UHFFFAOYSA-N
XLogP4.53
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-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]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1153217
(2R)-3-(cyclopropanecarbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 27371072
(2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one
CID 778013
2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 43860006
2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4244716
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4141020
3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 3151228
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3690381
2-(4-bromophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 5108665

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(4-tert-butylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-2-(4-tert-butylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one (CID 3145976) is 3-acetyl-2-(4-tert-butylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-2-(4-tert-butylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-2-(4-tert-butylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one is COc1ccc(CCN2C(=O)C(O)=C(C(C)=O)C2c2ccc(C(C)(C)C)cc2)cc1OC.
What is the InChIKey of 3-acetyl-2-(4-tert-butylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is FIAYYBJXNQOTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5/c1-16(28)22-23(18-8-10-19(11-9-18)26(2,3)4)27(25(30)24(22)29)14-13-17-7-12-20(31-5)21(15-17)32-6/h7-12,15,23,29H,13-14H2,1-6H3.
What are the key properties of 3-acetyl-2-(4-tert-butylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one?
3-acetyl-2-(4-tert-butylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 437.54 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-(4-tert-butylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 3145976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).