1-(5-chloro-2-methylphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

C21H20ClNO4 — CID 110584765

IUPAC1-(5-chloro-2-methylphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCc1ccc(Cl)cc1N1C(=O)C(O)=C(c2ccc(OCC(C)C)cc2)C1=O
InChIInChI=1S/C21H20ClNO4/c1-12(2)11-27-16-8-5-14(6-9-16)18-19(24)21(26)23(20(18)25)17-10-15(22)7-4-13(17)3/h4-10,12,24H,11H2,1-3H3
InChIKeyYNAICZDCEHJXLH-UHFFFAOYSA-N
MW385.85 g/mol
LogP4.53
Rot. Bonds5

About 1-(5-chloro-2-methylphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

1-(5-chloro-2-methylphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (PubChem CID 110584765) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
PubChem CID110584765
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name1-(5-chloro-2-methylphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCc1ccc(Cl)cc1N1C(=O)C(O)=C(c2ccc(OCC(C)C)cc2)C1=O
InChIInChI=1S/C21H20ClNO4/c1-12(2)11-27-16-8-5-14(6-9-16)18-19(24)21(26)23(20(18)25)17-10-15(22)7-4-13(17)3/h4-10,12,24H,11H2,1-3H3
InChIKeyYNAICZDCEHJXLH-UHFFFAOYSA-N
XLogP4.53
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 ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2-methylphenyl)-3-(4-chlorophenyl)-4-hydroxypyrrole-2,5-dione
CID 110581888
1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-hydroxypyrrole-2,5-dione
CID 110582945
1-(2,5-dimethoxyphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110584768
1-(5-chloro-2-methylphenyl)-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione
CID 110581493
3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110584809
1-(5-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575853
3-hydroxy-1-(2-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582461
1-(2,4-dimethylphenyl)-3-(4-ethoxyphenyl)-4-hydroxypyrrole-2,5-dione
CID 110583379
1-(3-chlorophenyl)-3-(4-ethoxyphenyl)-4-hydroxypyrrole-2,5-dione
CID 110583357
1-(5-chloro-2-methylphenyl)-3-(4-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593345
3-hydroxy-1-[4-(4-methylpiperidin-1-yl)phenyl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110584701
1-(5-chloro-2-methylphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593342

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (CID 110584765) is 1-(5-chloro-2-methylphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is Cc1ccc(Cl)cc1N1C(=O)C(O)=C(c2ccc(OCC(C)C)cc2)C1=O.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is YNAICZDCEHJXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-12(2)11-27-16-8-5-14(6-9-16)18-19(24)21(26)23(20(18)25)17-10-15(22)7-4-13(17)3/h4-10,12,24H,11H2,1-3H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
1-(5-chloro-2-methylphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 385.85 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110584765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).