1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one

C21H20ClNO4 — CID 108667941

IUPAC1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
SMILESCCC(=O)C1=C(O)C(=O)N(c2ccc(C)c(Cl)c2)C1c1ccccc1OC
InChIInChI=1S/C21H20ClNO4/c1-4-16(24)18-19(14-7-5-6-8-17(14)27-3)23(21(26)20(18)25)13-10-9-12(2)15(22)11-13/h5-11,19,25H,4H2,1-3H3
InChIKeyIIHIMOBRDCSSBV-UHFFFAOYSA-N
MW385.85 g/mol
LogP4.54
Rot. Bonds5

About 1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one

1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one (PubChem CID 108667941) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
PubChem CID108667941
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
SMILESCCC(=O)C1=C(O)C(=O)N(c2ccc(C)c(Cl)c2)C1c1ccccc1OC
InChIInChI=1S/C21H20ClNO4/c1-4-16(24)18-19(14-7-5-6-8-17(14)27-3)23(21(26)20(18)25)13-10-9-12(2)15(22)11-13/h5-11,19,25H,4H2,1-3H3
InChIKeyIIHIMOBRDCSSBV-UHFFFAOYSA-N
XLogP4.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one (CID 108667941) is 1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one is CCC(=O)C1=C(O)C(=O)N(c2ccc(C)c(Cl)c2)C1c1ccccc1OC.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one?
The InChIKey is IIHIMOBRDCSSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-4-16(24)18-19(14-7-5-6-8-17(14)27-3)23(21(26)20(18)25)13-10-9-12(2)15(22)11-13/h5-11,19,25H,4H2,1-3H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one?
1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one has a molecular weight of 385.85 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one is sourced from PubChem (CID 108667941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).