4-hydroxy-2-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propanoyl-2H-pyrrol-5-one

C25H29NO4 — CID 108712907

IUPAC4-hydroxy-2-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propanoyl-2H-pyrrol-5-one
SMILESCCC(=O)C1=C(O)C(=O)N(Cc2ccccc2OC(C)(C)C)C1c1cccc(C)c1
InChIInChI=1S/C25H29NO4/c1-6-19(27)21-22(17-12-9-10-16(2)14-17)26(24(29)23(21)28)15-18-11-7-8-13-20(18)30-25(3,4)5/h7-14,22,28H,6,15H2,1-5H3
InChIKeySLDITNHKGZITPS-UHFFFAOYSA-N
MW407.51 g/mol
LogP5.05
Rot. Bonds6

About 4-hydroxy-2-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propanoyl-2H-pyrrol-5-one

4-hydroxy-2-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propanoyl-2H-pyrrol-5-one (PubChem CID 108712907) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is 4-hydroxy-2-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propanoyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propanoyl-2H-pyrrol-5-one
PubChem CID108712907
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name4-hydroxy-2-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propanoyl-2H-pyrrol-5-one
SMILESCCC(=O)C1=C(O)C(=O)N(Cc2ccccc2OC(C)(C)C)C1c1cccc(C)c1
InChIInChI=1S/C25H29NO4/c1-6-19(27)21-22(17-12-9-10-16(2)14-17)26(24(29)23(21)28)15-18-11-7-8-13-20(18)30-25(3,4)5/h7-14,22,28H,6,15H2,1-5H3
InChIKeySLDITNHKGZITPS-UHFFFAOYSA-N
XLogP5.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108585034
4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108583906
(4E)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione
CID 108712859
2-(4-tert-butylphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-propanoyl-2H-pyrrol-5-one
CID 108717344
4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108713011
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione
CID 108712899
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione
CID 108712863
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-5-one
CID 108707764
1-(3-fluorophenyl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108618551
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylphenyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108619419
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-5-one
CID 108707809
4-hydroxy-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 108618307

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propanoyl-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-2-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propanoyl-2H-pyrrol-5-one (CID 108712907) is 4-hydroxy-2-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propanoyl-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propanoyl-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propanoyl-2H-pyrrol-5-one is CCC(=O)C1=C(O)C(=O)N(Cc2ccccc2OC(C)(C)C)C1c1cccc(C)c1.
What is the InChIKey of 4-hydroxy-2-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propanoyl-2H-pyrrol-5-one?
The InChIKey is SLDITNHKGZITPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4/c1-6-19(27)21-22(17-12-9-10-16(2)14-17)26(24(29)23(21)28)15-18-11-7-8-13-20(18)30-25(3,4)5/h7-14,22,28H,6,15H2,1-5H3.
What are the key properties of 4-hydroxy-2-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propanoyl-2H-pyrrol-5-one?
4-hydroxy-2-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propanoyl-2H-pyrrol-5-one has a molecular weight of 407.51 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propanoyl-2H-pyrrol-5-one is sourced from PubChem (CID 108712907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).