3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one

C17H22N2O5 — CID 3149595

IUPAC3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cccc(C2C(C(C)=O)=C(O)C(=O)N2CCNCCO)c1
InChIInChI=1S/C17H22N2O5/c1-11(21)14-15(12-4-3-5-13(10-12)24-2)19(17(23)16(14)22)8-6-18-7-9-20/h3-5,10,15,18,20,22H,6-9H2,1-2H3
InChIKeyFCWFEKSKGCQIQF-UHFFFAOYSA-N
MW334.37 g/mol
LogP0.56
Rot. Bonds8

About 3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one

3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one (PubChem CID 3149595) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one
PubChem CID3149595
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cccc(C2C(C(C)=O)=C(O)C(=O)N2CCNCCO)c1
InChIInChI=1S/C17H22N2O5/c1-11(21)14-15(12-4-3-5-13(10-12)24-2)19(17(23)16(14)22)8-6-18-7-9-20/h3-5,10,15,18,20,22H,6-9H2,1-2H3
InChIKeyFCWFEKSKGCQIQF-UHFFFAOYSA-N
XLogP0.56
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
CID 3259665
3-[3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propanoic acid
CID 3140879
(2S)-3-acetyl-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 839047
methyl 2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate
CID 787706
2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid
CID 673040
(2S)-3-acetyl-1-[2-[di(propan-2-yl)amino]ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 7306596
3-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 7106199
(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 1255776
3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 568033
(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 1092492
3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one
CID 4078446
(2S)-3-acetyl-2-(4-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one
CID 7120354

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one (CID 3149595) is 3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one is COc1cccc(C2C(C(C)=O)=C(O)C(=O)N2CCNCCO)c1.
What is the InChIKey of 3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is FCWFEKSKGCQIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-11(21)14-15(12-4-3-5-13(10-12)24-2)19(17(23)16(14)22)8-6-18-7-9-20/h3-5,10,15,18,20,22H,6-9H2,1-2H3.
What are the key properties of 3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one?
3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 334.37 g/mol, XLogP of 0.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3149595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).