2-(3,4-dichlorophenyl)-4-hydroxy-1-(4-methylphenyl)-3-propanoyl-2H-pyrrol-5-one

C20H17Cl2NO3 — CID 108680275

IUPAC2-(3,4-dichlorophenyl)-4-hydroxy-1-(4-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
SMILESCCC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H17Cl2NO3/c1-3-16(24)17-18(12-6-9-14(21)15(22)10-12)23(20(26)19(17)25)13-7-4-11(2)5-8-13/h4-10,18,25H,3H2,1-2H3
InChIKeyIWMVSWYPXMEWPO-UHFFFAOYSA-N
MW390.27 g/mol
LogP5.18
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-4-hydroxy-1-(4-methylphenyl)-3-propanoyl-2H-pyrrol-5-one

2-(3,4-dichlorophenyl)-4-hydroxy-1-(4-methylphenyl)-3-propanoyl-2H-pyrrol-5-one (PubChem CID 108680275) has the molecular formula C20H17Cl2NO3 and a molecular weight of 390.27 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-4-hydroxy-1-(4-methylphenyl)-3-propanoyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-4-hydroxy-1-(4-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
PubChem CID108680275
Molecular FormulaC20H17Cl2NO3
Molecular Weight390.27 g/mol
Exact Mass389.06
IUPAC Name2-(3,4-dichlorophenyl)-4-hydroxy-1-(4-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
SMILESCCC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H17Cl2NO3/c1-3-16(24)17-18(12-6-9-14(21)15(22)10-12)23(20(26)19(17)25)13-7-4-11(2)5-8-13/h4-10,18,25H,3H2,1-2H3
InChIKeyIWMVSWYPXMEWPO-UHFFFAOYSA-N
XLogP5.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.27
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108582601
2-(3,4-dichlorophenyl)-1-(4-fluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108680100
ethyl (2R)-2-(4-chlorophenyl)-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 54739891
1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108669075
2-(3-chloro-4-hydroxyphenyl)-4-hydroxy-1-(3-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108676463
3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 3124166
1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108669941
1,2-bis(4-ethoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108674898
(2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 51854887
1-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108601139
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 108647560
1-(4-fluorophenyl)-4-hydroxy-2-phenyl-3-propanoyl-2H-pyrrol-5-one
CID 108638122

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-4-hydroxy-1-(4-methylphenyl)-3-propanoyl-2H-pyrrol-5-one?
The IUPAC name of 2-(3,4-dichlorophenyl)-4-hydroxy-1-(4-methylphenyl)-3-propanoyl-2H-pyrrol-5-one (CID 108680275) is 2-(3,4-dichlorophenyl)-4-hydroxy-1-(4-methylphenyl)-3-propanoyl-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-4-hydroxy-1-(4-methylphenyl)-3-propanoyl-2H-pyrrol-5-one?
The canonical SMILES for 2-(3,4-dichlorophenyl)-4-hydroxy-1-(4-methylphenyl)-3-propanoyl-2H-pyrrol-5-one is CCC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-4-hydroxy-1-(4-methylphenyl)-3-propanoyl-2H-pyrrol-5-one?
The InChIKey is IWMVSWYPXMEWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO3/c1-3-16(24)17-18(12-6-9-14(21)15(22)10-12)23(20(26)19(17)25)13-7-4-11(2)5-8-13/h4-10,18,25H,3H2,1-2H3.
What are the key properties of 2-(3,4-dichlorophenyl)-4-hydroxy-1-(4-methylphenyl)-3-propanoyl-2H-pyrrol-5-one?
2-(3,4-dichlorophenyl)-4-hydroxy-1-(4-methylphenyl)-3-propanoyl-2H-pyrrol-5-one has a molecular weight of 390.27 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-4-hydroxy-1-(4-methylphenyl)-3-propanoyl-2H-pyrrol-5-one is sourced from PubChem (CID 108680275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).