1-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one

C22H21Cl2NO3 — CID 108678980

IUPAC1-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
SMILESCc1ccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C22H21Cl2NO3/c1-12(2)10-18(26)19-20(14-5-7-15(23)8-6-14)25(22(28)21(19)27)16-9-4-13(3)17(24)11-16/h4-9,11-12,20,27H,10H2,1-3H3
InChIKeyOBEWSNLYLFMXNN-UHFFFAOYSA-N
MW418.32 g/mol
LogP5.82
Rot. Bonds5

About 1-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one

1-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one (PubChem CID 108678980) has the molecular formula C22H21Cl2NO3 and a molecular weight of 418.32 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
PubChem CID108678980
Molecular FormulaC22H21Cl2NO3
Molecular Weight418.32 g/mol
Exact Mass417.09
IUPAC Name1-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
SMILESCc1ccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C22H21Cl2NO3/c1-12(2)10-18(26)19-20(14-5-7-15(23)8-6-14)25(22(28)21(19)27)16-9-4-13(3)17(24)11-16/h4-9,11-12,20,27H,10H2,1-3H3
InChIKeyOBEWSNLYLFMXNN-UHFFFAOYSA-N
XLogP5.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.32
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108669075
1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108665529
1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(1H-indol-3-yl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108681315
1,2-bis(4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108642175
1-(3-chloro-4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108589382
1-(3-chloro-4-fluorophenyl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108607265
1,2-bis(4-tert-butylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108717521
4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-1-(3-methylphenyl)-2H-pyrrol-5-one
CID 108616567
1-(3,4-difluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108658011
1-(3,5-dichlorophenyl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108681837
1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108671509
1-(4-chlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108582601

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one (CID 108678980) is 1-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one is Cc1ccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The InChIKey is OBEWSNLYLFMXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2NO3/c1-12(2)10-18(26)19-20(14-5-7-15(23)8-6-14)25(22(28)21(19)27)16-9-4-13(3)17(24)11-16/h4-9,11-12,20,27H,10H2,1-3H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
1-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one has a molecular weight of 418.32 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108678980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).