3-chloro-1-(2,4-dimethylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

C21H20ClNO3 — CID 110584537

IUPAC3-chloro-1-(2,4-dimethylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(Cl)=C(c3ccc(OC(C)C)cc3)C2=O)c(C)c1
InChIInChI=1S/C21H20ClNO3/c1-12(2)26-16-8-6-15(7-9-16)18-19(22)21(25)23(20(18)24)17-10-5-13(3)11-14(17)4/h5-12H,1-4H3
InChIKeyROSJUMWLHFHYSD-UHFFFAOYSA-N
MW369.85 g/mol
LogP4.61
Rot. Bonds4

About 3-chloro-1-(2,4-dimethylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

3-chloro-1-(2,4-dimethylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110584537) has the molecular formula C21H20ClNO3 and a molecular weight of 369.85 g/mol. Its IUPAC name is 3-chloro-1-(2,4-dimethylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-(2,4-dimethylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110584537
Molecular FormulaC21H20ClNO3
Molecular Weight369.85 g/mol
Exact Mass369.11
IUPAC Name3-chloro-1-(2,4-dimethylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(Cl)=C(c3ccc(OC(C)C)cc3)C2=O)c(C)c1
InChIInChI=1S/C21H20ClNO3/c1-12(2)26-16-8-6-15(7-9-16)18-19(22)21(25)23(20(18)24)17-10-5-13(3)11-14(17)4/h5-12H,1-4H3
InChIKeyROSJUMWLHFHYSD-UHFFFAOYSA-N
XLogP4.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-(4-chloro-2-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584265
3-chloro-1-(2,3-dichlorophenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110584552
3-chloro-4-(3,4-dimethoxyphenyl)-1-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110583763
1-(4-chloro-2-methylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110576129
3,4-dichloro-1-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 709008
3-chloro-4-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110584540
1-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110575944
1-(2,5-dimethylphenyl)-3-ethylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575943
3-chloro-4-(4-propan-2-yloxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110584545
3-chloro-1-(2,5-dimethylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584640
3-chloro-1-(2,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110583116
1-(2,4-dimethylphenyl)-3-(4-ethoxyphenyl)-4-hydroxypyrrole-2,5-dione
CID 110583379

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2,4-dimethylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-(2,4-dimethylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110584537) is 3-chloro-1-(2,4-dimethylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-(2,4-dimethylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-(2,4-dimethylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is Cc1ccc(N2C(=O)C(Cl)=C(c3ccc(OC(C)C)cc3)C2=O)c(C)c1.
What is the InChIKey of 3-chloro-1-(2,4-dimethylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is ROSJUMWLHFHYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3/c1-12(2)26-16-8-6-15(7-9-16)18-19(22)21(25)23(20(18)24)17-10-5-13(3)11-14(17)4/h5-12H,1-4H3.
What are the key properties of 3-chloro-1-(2,4-dimethylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
3-chloro-1-(2,4-dimethylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 369.85 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2,4-dimethylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110584537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).