1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one

C28H26ClNO5 — CID 108715969

IUPAC1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
SMILESCCOc1cc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2cccc(Cl)c2C)ccc1O
InChIInChI=1S/C28H26ClNO5/c1-3-35-24-16-19(13-15-22(24)31)26-25(23(32)14-12-18-8-5-4-6-9-18)27(33)28(34)30(26)21-11-7-10-20(29)17(21)2/h4-11,13,15-16,26,31,33H,3,12,14H2,1-2H3
InChIKeyWBBZZNCEOQHWQI-UHFFFAOYSA-N
MW491.97 g/mol
LogP5.85
Rot. Bonds8

About 1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one

1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one (PubChem CID 108715969) has the molecular formula C28H26ClNO5 and a molecular weight of 491.97 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
PubChem CID108715969
Molecular FormulaC28H26ClNO5
Molecular Weight491.97 g/mol
Exact Mass491.15
IUPAC Name1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
SMILESCCOc1cc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2cccc(Cl)c2C)ccc1O
InChIInChI=1S/C28H26ClNO5/c1-3-35-24-16-19(13-15-22(24)31)26-25(23(32)14-12-18-8-5-4-6-9-18)27(33)28(34)30(26)21-11-7-10-20(29)17(21)2/h4-11,13,15-16,26,31,33H,3,12,14H2,1-2H3
InChIKeyWBBZZNCEOQHWQI-UHFFFAOYSA-N
XLogP5.85
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.97
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108715977
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108715970
1-butyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108620563
1-(3,4-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108703994
1-(2,5-difluorophenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108704864
1-(2,3-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108576139
(4E)-1-(3-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108715903
(4E)-1-(3-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108715899
1-(2,3-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108704151
2-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108718127
2-[4-(diethylamino)phenyl]-4-hydroxy-1-(2-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108710892
1-(5-chloro-2-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108716472

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one (CID 108715969) is 1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2cccc(Cl)c2C)ccc1O.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The InChIKey is WBBZZNCEOQHWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClNO5/c1-3-35-24-16-19(13-15-22(24)31)26-25(23(32)14-12-18-8-5-4-6-9-18)27(33)28(34)30(26)21-11-7-10-20(29)17(21)2/h4-11,13,15-16,26,31,33H,3,12,14H2,1-2H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one has a molecular weight of 491.97 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108715969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).