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

C25H29NO4 — CID 108636693

IUPAC1-butyl-2-(3-ethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
SMILESCCCCN1C(=O)C(O)=C(C(=O)CCc2ccccc2)C1c1cccc(OCC)c1
InChIInChI=1S/C25H29NO4/c1-3-5-16-26-23(19-12-9-13-20(17-19)30-4-2)22(24(28)25(26)29)21(27)15-14-18-10-7-6-8-11-18/h6-13,17,23,28H,3-5,14-16H2,1-2H3
InChIKeyOFWMTPICGDIYHW-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.78
Rot. Bonds10

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

1-butyl-2-(3-ethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one (PubChem CID 108636693) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is 1-butyl-2-(3-ethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-butyl-2-(3-ethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
PubChem CID108636693
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name1-butyl-2-(3-ethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
SMILESCCCCN1C(=O)C(O)=C(C(=O)CCc2ccccc2)C1c1cccc(OCC)c1
InChIInChI=1S/C25H29NO4/c1-3-5-16-26-23(19-12-9-13-20(17-19)30-4-2)22(24(28)25(26)29)21(27)15-14-18-10-7-6-8-11-18/h6-13,17,23,28H,3-5,14-16H2,1-2H3
InChIKeyOFWMTPICGDIYHW-UHFFFAOYSA-N
XLogP4.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-4-hydroxy-2-[3-(2-hydroxyethoxy)phenyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108664847
1-butyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108620563
4-hydroxy-3-(3-phenylpropanoyl)-2-(3-prop-2-enoxyphenyl)-1-propyl-2H-pyrrol-5-one
CID 108664760
1-butyl-4-hydroxy-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108631390
2-(4-butoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-1-propyl-2H-pyrrol-5-one
CID 108636288
1-benzyl-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 5056727
4-hydroxy-1-(3-methoxypropyl)-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108619786
4-hydroxy-1-(3-methoxypropyl)-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108640302
1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108619873
1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108699806
4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one
CID 108613971
(2R)-2-(3-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 7274646

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(3-ethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The IUPAC name of 1-butyl-2-(3-ethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one (CID 108636693) is 1-butyl-2-(3-ethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-butyl-2-(3-ethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-butyl-2-(3-ethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one is CCCCN1C(=O)C(O)=C(C(=O)CCc2ccccc2)C1c1cccc(OCC)c1.
What is the InChIKey of 1-butyl-2-(3-ethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The InChIKey is OFWMTPICGDIYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4/c1-3-5-16-26-23(19-12-9-13-20(17-19)30-4-2)22(24(28)25(26)29)21(27)15-14-18-10-7-6-8-11-18/h6-13,17,23,28H,3-5,14-16H2,1-2H3.
What are the key properties of 1-butyl-2-(3-ethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
1-butyl-2-(3-ethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one has a molecular weight of 407.51 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(3-ethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108636693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).