4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylpropanoyl)-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one

C26H31NO5 — CID 108585927

IUPAC4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylpropanoyl)-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one
SMILESCOCCCN1C(=O)C(O)=C(C(=O)CCc2ccccc2)C1c1ccccc1OC(C)C
InChIInChI=1S/C26H31NO5/c1-18(2)32-22-13-8-7-12-20(22)24-23(21(28)15-14-19-10-5-4-6-11-19)25(29)26(30)27(24)16-9-17-31-3/h4-8,10-13,18,24,29H,9,14-17H2,1-3H3
InChIKeyCGRUHZXYAOGJIO-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.41
Rot. Bonds11

About 4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylpropanoyl)-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one

4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylpropanoyl)-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one (PubChem CID 108585927) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is 4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylpropanoyl)-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylpropanoyl)-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one
PubChem CID108585927
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylpropanoyl)-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one
SMILESCOCCCN1C(=O)C(O)=C(C(=O)CCc2ccccc2)C1c1ccccc1OC(C)C
InChIInChI=1S/C26H31NO5/c1-18(2)32-22-13-8-7-12-20(22)24-23(21(28)15-14-19-10-5-4-6-11-19)25(29)26(30)27(24)16-9-17-31-3/h4-8,10-13,18,24,29H,9,14-17H2,1-3H3
InChIKeyCGRUHZXYAOGJIO-UHFFFAOYSA-N
XLogP4.41
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-1-(3-methoxypropyl)-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108640302
2-(4-chlorophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108641373
4-hydroxy-1-(3-methoxypropyl)-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108619786
3-(furan-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108620962
4-hydroxy-3-(3-phenylpropanoyl)-1-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108702805
2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108580522
4-hydroxy-3-(3-phenylpropanoyl)-1-(3-propan-2-yloxypropyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108631711
4-hydroxy-3-(3-phenylpropanoyl)-1-(2-propan-2-yloxyethyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108625175
3-(furan-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 108614627
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 108614622
4-hydroxy-2-(2-methoxyphenyl)-3-(3-phenylpropanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 108578572
3-(furan-2-carbonyl)-4-hydroxy-2-(2-propan-2-yloxyphenyl)-1-propyl-2H-pyrrol-5-one
CID 108621136

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylpropanoyl)-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylpropanoyl)-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one (CID 108585927) is 4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylpropanoyl)-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylpropanoyl)-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylpropanoyl)-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one is COCCCN1C(=O)C(O)=C(C(=O)CCc2ccccc2)C1c1ccccc1OC(C)C.
What is the InChIKey of 4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylpropanoyl)-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one?
The InChIKey is CGRUHZXYAOGJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5/c1-18(2)32-22-13-8-7-12-20(22)24-23(21(28)15-14-19-10-5-4-6-11-19)25(29)26(30)27(24)16-9-17-31-3/h4-8,10-13,18,24,29H,9,14-17H2,1-3H3.
What are the key properties of 4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylpropanoyl)-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one?
4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylpropanoyl)-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one has a molecular weight of 437.54 g/mol, XLogP of 4.41, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylpropanoyl)-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108585927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).