2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-propanoyl-2H-pyrrol-5-one

C26H31NO4 — CID 108719778

IUPAC2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
SMILESCCOc1cccc(CN2C(=O)C(O)=C(C(=O)CC)C2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C26H31NO4/c1-6-21(28)22-23(18-11-13-19(14-12-18)26(3,4)5)27(25(30)24(22)29)16-17-9-8-10-20(15-17)31-7-2/h8-15,23,29H,6-7,16H2,1-5H3
InChIKeyFFIGNCHPHGOZBV-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.26
Rot. Bonds7

About 2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-propanoyl-2H-pyrrol-5-one

2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-propanoyl-2H-pyrrol-5-one (PubChem CID 108719778) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-propanoyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
PubChem CID108719778
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
SMILESCCOc1cccc(CN2C(=O)C(O)=C(C(=O)CC)C2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C26H31NO4/c1-6-21(28)22-23(18-11-13-19(14-12-18)26(3,4)5)27(25(30)24(22)29)16-17-9-8-10-20(15-17)31-7-2/h8-15,23,29H,6-7,16H2,1-5H3
InChIKeyFFIGNCHPHGOZBV-UHFFFAOYSA-N
XLogP5.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 108719797
(4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108719730
1-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108719691
(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108719749
2-[4-(dimethylamino)phenyl]-1-[(4-ethoxyphenyl)methyl]-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108707108
2-(4-tert-butylphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-propanoyl-2H-pyrrol-5-one
CID 108717344
2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 108719362
(4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108719773
1-(3-ethoxyphenyl)-4-hydroxy-3-propanoyl-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108720124
2-(4-tert-butylphenyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 108719363
1-(4-tert-butylphenyl)-4-hydroxy-2-(3-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108666301
2-(4-fluorophenyl)-4-hydroxy-3-propanoyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108642910

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-propanoyl-2H-pyrrol-5-one?
The IUPAC name of 2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-propanoyl-2H-pyrrol-5-one (CID 108719778) is 2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-propanoyl-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-propanoyl-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-propanoyl-2H-pyrrol-5-one is CCOc1cccc(CN2C(=O)C(O)=C(C(=O)CC)C2c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-propanoyl-2H-pyrrol-5-one?
The InChIKey is FFIGNCHPHGOZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-6-21(28)22-23(18-11-13-19(14-12-18)26(3,4)5)27(25(30)24(22)29)16-17-9-8-10-20(15-17)31-7-2/h8-15,23,29H,6-7,16H2,1-5H3.
What are the key properties of 2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-propanoyl-2H-pyrrol-5-one?
2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-propanoyl-2H-pyrrol-5-one has a molecular weight of 421.54 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-propanoyl-2H-pyrrol-5-one is sourced from PubChem (CID 108719778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).