1-butyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one

C25H29NO5 — CID 108620563

IUPAC1-butyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
SMILESCCCCN1C(=O)C(O)=C(C(=O)CCc2ccccc2)C1c1ccc(O)c(OCC)c1
InChIInChI=1S/C25H29NO5/c1-3-5-15-26-23(18-12-14-19(27)21(16-18)31-4-2)22(24(29)25(26)30)20(28)13-11-17-9-7-6-8-10-17/h6-10,12,14,16,23,27,29H,3-5,11,13,15H2,1-2H3
InChIKeyQNRPQDGDTYPCFS-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.49
Rot. Bonds10

About 1-butyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one

1-butyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one (PubChem CID 108620563) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is 1-butyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-butyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
PubChem CID108620563
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name1-butyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
SMILESCCCCN1C(=O)C(O)=C(C(=O)CCc2ccccc2)C1c1ccc(O)c(OCC)c1
InChIInChI=1S/C25H29NO5/c1-3-5-15-26-23(18-12-14-19(27)21(16-18)31-4-2)22(24(29)25(26)30)20(28)13-11-17-9-7-6-8-10-17/h6-10,12,14,16,23,27,29H,3-5,11,13,15H2,1-2H3
InChIKeyQNRPQDGDTYPCFS-UHFFFAOYSA-N
XLogP4.49
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-butyl-2-(3-ethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108636693
1-butyl-4-hydroxy-2-[3-(2-hydroxyethoxy)phenyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108664847
2-(4-butoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-1-propyl-2H-pyrrol-5-one
CID 108636288
1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108715969
1-butyl-4-hydroxy-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108631390
4-hydroxy-1-(3-methoxypropyl)-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108640302
1-butyl-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108620564
1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108619873
4-hydroxy-1-(3-methoxypropyl)-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108619786
4-hydroxy-3-(3-phenylpropanoyl)-2-(3-prop-2-enoxyphenyl)-1-propyl-2H-pyrrol-5-one
CID 108664760
2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 3485641
2-(4-chlorophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108641373

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The IUPAC name of 1-butyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one (CID 108620563) is 1-butyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-butyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-butyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one is CCCCN1C(=O)C(O)=C(C(=O)CCc2ccccc2)C1c1ccc(O)c(OCC)c1.
What is the InChIKey of 1-butyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The InChIKey is QNRPQDGDTYPCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5/c1-3-5-15-26-23(18-12-14-19(27)21(16-18)31-4-2)22(24(29)25(26)30)20(28)13-11-17-9-7-6-8-10-17/h6-10,12,14,16,23,27,29H,3-5,11,13,15H2,1-2H3.
What are the key properties of 1-butyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
1-butyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one has a molecular weight of 423.51 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108620563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).