4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one

C26H31NO4 — CID 108671943

IUPAC4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one
SMILESCc1ccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2ccc(OCC(C)C)cc2)cc1
InChIInChI=1S/C26H31NO4/c1-16(2)14-22(28)23-24(19-8-12-21(13-9-19)31-15-17(3)4)27(26(30)25(23)29)20-10-6-18(5)7-11-20/h6-13,16-17,24,29H,14-15H2,1-5H3
InChIKeyVJEMVYKTHLGZLI-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.55
Rot. Bonds8

About 4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one

4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one (PubChem CID 108671943) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one
PubChem CID108671943
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one
SMILESCc1ccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2ccc(OCC(C)C)cc2)cc1
InChIInChI=1S/C26H31NO4/c1-16(2)14-22(28)23-24(19-8-12-21(13-9-19)31-15-17(3)4)27(26(30)25(23)29)20-10-6-18(5)7-11-20/h6-13,16-17,24,29H,14-15H2,1-5H3
InChIKeyVJEMVYKTHLGZLI-UHFFFAOYSA-N
XLogP5.55
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 ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108674640
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
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 108647560
4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108702279
1,2-bis(4-ethoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108674898
2-(2-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 108645008
3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 2868511
2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-1-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108703893
1-(4-ethylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108600973
1-(4-ethoxyphenyl)-4-hydroxy-3-propanoyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108679927
4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-1-(3-methylphenyl)-2H-pyrrol-5-one
CID 108616567

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one (CID 108671943) is 4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one is Cc1ccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2ccc(OCC(C)C)cc2)cc1.
What is the InChIKey of 4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one?
The InChIKey is VJEMVYKTHLGZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-16(2)14-22(28)23-24(19-8-12-21(13-9-19)31-15-17(3)4)27(26(30)25(23)29)20-10-6-18(5)7-11-20/h6-13,16-17,24,29H,14-15H2,1-5H3.
What are the key properties of 4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one?
4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one has a molecular weight of 421.54 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108671943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).