3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-hydroxypropyl)-2H-pyrrol-5-one

C15H17NO5 — CID 4075076

IUPAC3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-hydroxypropyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CC(C)O)C1c1ccc(O)cc1
InChIInChI=1S/C15H17NO5/c1-8(17)7-16-13(10-3-5-11(19)6-4-10)12(9(2)18)14(20)15(16)21/h3-6,8,13,17,19-20H,7H2,1-2H3
InChIKeyZDJFCBORWPCJKJ-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.06
Rot. Bonds4

About 3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-hydroxypropyl)-2H-pyrrol-5-one

3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-hydroxypropyl)-2H-pyrrol-5-one (PubChem CID 4075076) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-hydroxypropyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-hydroxypropyl)-2H-pyrrol-5-one
PubChem CID4075076
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-hydroxypropyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CC(C)O)C1c1ccc(O)cc1
InChIInChI=1S/C15H17NO5/c1-8(17)7-16-13(10-3-5-11(19)6-4-10)12(9(2)18)14(20)15(16)21/h3-6,8,13,17,19-20H,7H2,1-2H3
InChIKeyZDJFCBORWPCJKJ-UHFFFAOYSA-N
XLogP1.06
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-hydroxypropyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-hydroxypropyl)-2H-pyrrol-5-one (CID 4075076) is 3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-hydroxypropyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-hydroxypropyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-hydroxypropyl)-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(CC(C)O)C1c1ccc(O)cc1.
What is the InChIKey of 3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-hydroxypropyl)-2H-pyrrol-5-one?
The InChIKey is ZDJFCBORWPCJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-8(17)7-16-13(10-3-5-11(19)6-4-10)12(9(2)18)14(20)15(16)21/h3-6,8,13,17,19-20H,7H2,1-2H3.
What are the key properties of 3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-hydroxypropyl)-2H-pyrrol-5-one?
3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-hydroxypropyl)-2H-pyrrol-5-one has a molecular weight of 291.30 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-hydroxypropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4075076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).