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

C25H29NO6 — CID 108702279

IUPAC4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)CC(C)C)=C(O)C(=O)N2c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C25H29NO6/c1-14(2)11-18(27)21-22(16-12-19(30-4)24(32-6)20(13-16)31-5)26(25(29)23(21)28)17-9-7-15(3)8-10-17/h7-10,12-14,22,28H,11H2,1-6H3
InChIKeyAOXGSJYWHRAQIO-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.54
Rot. Bonds8

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

4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (PubChem CID 108702279) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is 4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
PubChem CID108702279
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)CC(C)C)=C(O)C(=O)N2c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C25H29NO6/c1-14(2)11-18(27)21-22(16-12-19(30-4)24(32-6)20(13-16)31-5)26(25(29)23(21)28)17-9-7-15(3)8-10-17/h7-10,12-14,22,28H,11H2,1-6H3
InChIKeyAOXGSJYWHRAQIO-UHFFFAOYSA-N
XLogP4.54
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[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-(4-fluorophenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108578726
2-(2-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 108645008
1,2-bis(4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108642175
4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108702453
4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108702520
1,2-bis(4-tert-butylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108717521
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108702100
4-hydroxy-2-(2-methoxyphenyl)-3-(3-methylbutanoyl)-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108667858
1-(3,4-dimethoxyphenyl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108607091

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (CID 108702279) is 4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)CC(C)C)=C(O)C(=O)N2c2ccc(C)cc2)cc(OC)c1OC.
What is the InChIKey of 4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is AOXGSJYWHRAQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO6/c1-14(2)11-18(27)21-22(16-12-19(30-4)24(32-6)20(13-16)31-5)26(25(29)23(21)28)17-9-7-15(3)8-10-17/h7-10,12-14,22,28H,11H2,1-6H3.
What are the key properties of 4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?
4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 439.51 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108702279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).