2-(4-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one

C26H31NO4 — CID 108674640

IUPAC2-(4-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
SMILESCCOc1ccc(C2C(C(=O)CC(C)C)=C(O)C(=O)N2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C26H31NO4/c1-6-31-21-13-9-19(10-14-21)24-23(22(28)15-16(2)3)25(29)26(30)27(24)20-11-7-18(8-12-20)17(4)5/h7-14,16-17,24,29H,6,15H2,1-5H3
InChIKeyYQTADVFESXOWEX-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.72
Rot. Bonds8

About 2-(4-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one

2-(4-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (PubChem CID 108674640) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
PubChem CID108674640
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name2-(4-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
SMILESCCOc1ccc(C2C(C(=O)CC(C)C)=C(O)C(=O)N2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C26H31NO4/c1-6-31-21-13-9-19(10-14-21)24-23(22(28)15-16(2)3)25(29)26(30)27(24)20-11-7-18(8-12-20)17(4)5/h7-14,16-17,24,29H,6,15H2,1-5H3
InChIKeyYQTADVFESXOWEX-UHFFFAOYSA-N
XLogP5.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethoxyphenyl)-4-hydroxy-3-propanoyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108679927
3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108674635
1,2-bis(4-ethoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108674898
4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one
CID 108671943
2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-1-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108703893
1,2-bis(4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108642175
1,2-bis(4-tert-butylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108717521
(2R)-2-(4-ethoxyphenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 95052535
1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108635599
2-(4-ethoxyphenyl)-4-hydroxy-3-(2-methylpropanoyl)-1-phenyl-2H-pyrrol-5-one
CID 108594942
4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one
CID 108643985
1-(4-ethylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108600973

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(4-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (CID 108674640) is 2-(4-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is CCOc1ccc(C2C(C(=O)CC(C)C)=C(O)C(=O)N2c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The InChIKey is YQTADVFESXOWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-6-31-21-13-9-19(10-14-21)24-23(22(28)15-16(2)3)25(29)26(30)27(24)20-11-7-18(8-12-20)17(4)5/h7-14,16-17,24,29H,6,15H2,1-5H3.
What are the key properties of 2-(4-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
2-(4-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one has a molecular weight of 421.54 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108674640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).