1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one

C21H19Cl2NO4 — CID 108669075

IUPAC1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(c2ccc(Cl)c(Cl)c2)C1c1ccc(O)cc1
InChIInChI=1S/C21H19Cl2NO4/c1-11(2)9-17(26)18-19(12-3-6-14(25)7-4-12)24(21(28)20(18)27)13-5-8-15(22)16(23)10-13/h3-8,10-11,19,25,27H,9H2,1-2H3
InChIKeyBMHYWJVINAFHQQ-UHFFFAOYSA-N
MW420.29 g/mol
LogP5.21
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one

1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one (PubChem CID 108669075) has the molecular formula C21H19Cl2NO4 and a molecular weight of 420.29 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
PubChem CID108669075
Molecular FormulaC21H19Cl2NO4
Molecular Weight420.29 g/mol
Exact Mass419.07
IUPAC Name1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(c2ccc(Cl)c(Cl)c2)C1c1ccc(O)cc1
InChIInChI=1S/C21H19Cl2NO4/c1-11(2)9-17(26)18-19(12-3-6-14(25)7-4-12)24(21(28)20(18)27)13-5-8-15(22)16(23)10-13/h3-8,10-11,19,25,27H,9H2,1-2H3
InChIKeyBMHYWJVINAFHQQ-UHFFFAOYSA-N
XLogP5.21
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.29
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108678980
4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-1-(3-methylphenyl)-2H-pyrrol-5-one
CID 108616567
1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108665529
1,2-bis(4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108642175
1,2-bis(4-tert-butylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108717521
1-(3-chloro-4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108589382
1-(3,5-dichlorophenyl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108681837
1-(4-chlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108582601
1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108679235
1-(3-chloro-4-fluorophenyl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108607265
2-(3,4-dichlorophenyl)-4-hydroxy-1-(4-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108680275
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 108647560

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one (CID 108669075) is 1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one is CC(C)CC(=O)C1=C(O)C(=O)N(c2ccc(Cl)c(Cl)c2)C1c1ccc(O)cc1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The InChIKey is BMHYWJVINAFHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO4/c1-11(2)9-17(26)18-19(12-3-6-14(25)7-4-12)24(21(28)20(18)27)13-5-8-15(22)16(23)10-13/h3-8,10-11,19,25,27H,9H2,1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one has a molecular weight of 420.29 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108669075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).