1-(3,4-diethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one

C26H31NO5 — CID 108713606

IUPAC1-(3,4-diethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
SMILESCCOc1ccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2cccc(C)c2)cc1OCC
InChIInChI=1S/C26H31NO5/c1-6-31-21-12-11-19(15-22(21)32-7-2)27-24(18-10-8-9-17(5)14-18)23(25(29)26(27)30)20(28)13-16(3)4/h8-12,14-16,24,29H,6-7,13H2,1-5H3
InChIKeyFTYZCZSFTOFBJV-UHFFFAOYSA-N
MW437.54 g/mol
LogP5.31
Rot. Bonds9

About 1-(3,4-diethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one

1-(3,4-diethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one (PubChem CID 108713606) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
PubChem CID108713606
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name1-(3,4-diethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
SMILESCCOc1ccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2cccc(C)c2)cc1OCC
InChIInChI=1S/C26H31NO5/c1-6-31-21-12-11-19(15-22(21)32-7-2)27-24(18-10-8-9-17(5)14-18)23(25(29)26(27)30)20(28)13-16(3)4/h8-12,14-16,24,29H,6-7,13H2,1-5H3
InChIKeyFTYZCZSFTOFBJV-UHFFFAOYSA-N
XLogP5.31
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(diethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108669944
2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-1-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108703893
1-(3-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108721171
1-(3,4-diethoxyphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108677854
4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-1-(3-methylphenyl)-2H-pyrrol-5-one
CID 108616567
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 108647560
1-(3,4-diethoxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108708310
ethyl 4-[4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108682011
2-(3-ethoxyphenyl)-4-hydroxy-1-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108596064
1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108671509
3-(2,2-dimethylpropanoyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-1-(3-methylphenyl)-2H-pyrrol-5-one
CID 108668287
2-methylpropyl 4-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate
CID 108714299

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(3,4-diethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one (CID 108713606) is 1-(3,4-diethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(3,4-diethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one is CCOc1ccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2cccc(C)c2)cc1OCC.
What is the InChIKey of 1-(3,4-diethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one?
The InChIKey is FTYZCZSFTOFBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5/c1-6-31-21-12-11-19(15-22(21)32-7-2)27-24(18-10-8-9-17(5)14-18)23(25(29)26(27)30)20(28)13-16(3)4/h8-12,14-16,24,29H,6-7,13H2,1-5H3.
What are the key properties of 1-(3,4-diethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one?
1-(3,4-diethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one has a molecular weight of 437.54 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108713606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).