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

C26H31NO5 — CID 108721171

IUPAC1-(3-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
SMILESCCOc1cccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2cccc(OC(C)C)c2)c1
InChIInChI=1S/C26H31NO5/c1-6-31-20-11-8-10-19(15-20)27-24(18-9-7-12-21(14-18)32-17(4)5)23(25(29)26(27)30)22(28)13-16(2)3/h7-12,14-17,24,29H,6,13H2,1-5H3
InChIKeyBMJLSAVFCVSOSC-UHFFFAOYSA-N
MW437.54 g/mol
LogP5.39
Rot. Bonds9

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

1-(3-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one (PubChem CID 108721171) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(3-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
PubChem CID108721171
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name1-(3-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
SMILESCCOc1cccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2cccc(OC(C)C)c2)c1
InChIInChI=1S/C26H31NO5/c1-6-31-20-11-8-10-19(15-20)27-24(18-9-7-12-21(14-18)32-17(4)5)23(25(29)26(27)30)22(28)13-16(2)3/h7-12,14-17,24,29H,6,13H2,1-5H3
InChIKeyBMJLSAVFCVSOSC-UHFFFAOYSA-N
XLogP5.39
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 ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108671509
1-(3-ethoxyphenyl)-4-hydroxy-3-propanoyl-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108720124
4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 108666217
4-hydroxy-3-(3-methylbutanoyl)-1-phenyl-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one
CID 108712581
2-(3-ethoxyphenyl)-4-hydroxy-1-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108596064
ethyl 3-[4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108699357
1-(3-ethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108720141
1-(3-ethoxyphenyl)-4-hydroxy-2-(1H-indol-3-yl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108680880
1-(3,4-diethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108713606
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-phenyl-2H-pyrrol-5-one
CID 108647473
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-phenyl-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108586506
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108721126

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(3-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one (CID 108721171) is 1-(3-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(3-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(3-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one is CCOc1cccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2cccc(OC(C)C)c2)c1.
What is the InChIKey of 1-(3-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one?
The InChIKey is BMJLSAVFCVSOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5/c1-6-31-20-11-8-10-19(15-20)27-24(18-9-7-12-21(14-18)32-17(4)5)23(25(29)26(27)30)22(28)13-16(2)3/h7-12,14-17,24,29H,6,13H2,1-5H3.
What are the key properties of 1-(3-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one?
1-(3-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one has a molecular weight of 437.54 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108721171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).