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

C20H18ClNO3 — CID 110582083

IUPAC3-chloro-4-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1cccc(N2C(=O)C(Cl)=C(c3ccc(C)c(C)c3)C2=O)c1
InChIInChI=1S/C20H18ClNO3/c1-4-25-16-7-5-6-15(11-16)22-19(23)17(18(21)20(22)24)14-9-8-12(2)13(3)10-14/h5-11H,4H2,1-3H3
InChIKeyUIUMYUQXZJJPHX-UHFFFAOYSA-N
MW355.82 g/mol
LogP4.23
Rot. Bonds4

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

3-chloro-4-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)pyrrole-2,5-dione (PubChem CID 110582083) has the molecular formula C20H18ClNO3 and a molecular weight of 355.82 g/mol. Its IUPAC name is 3-chloro-4-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-4-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)pyrrole-2,5-dione
PubChem CID110582083
Molecular FormulaC20H18ClNO3
Molecular Weight355.82 g/mol
Exact Mass355.10
IUPAC Name3-chloro-4-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1cccc(N2C(=O)C(Cl)=C(c3ccc(C)c(C)c3)C2=O)c1
InChIInChI=1S/C20H18ClNO3/c1-4-25-16-7-5-6-15(11-16)22-19(23)17(18(21)20(22)24)14-9-8-12(2)13(3)10-14/h5-11H,4H2,1-3H3
InChIKeyUIUMYUQXZJJPHX-UHFFFAOYSA-N
XLogP4.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 54.23
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

1-(3-chlorophenyl)-3-(3,4-dimethylphenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione
CID 110589594
3-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110548233
3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)pyrrole-2,5-dione
CID 110588547
3-chloro-4-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110583733
3-chloro-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110582148
3-chloro-1-(3-chloro-4-fluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110582166
3-chloro-4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110584110
3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110548219
3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110582474
1-(3-ethoxyphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571660
3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(3-ethoxyphenyl)pyrrole-2,5-dione
CID 110599000
3-(3,4-dimethylphenyl)-4-(4-ethoxyanilino)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110589463

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-4-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)pyrrole-2,5-dione (CID 110582083) is 3-chloro-4-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-4-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-4-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)pyrrole-2,5-dione is CCOc1cccc(N2C(=O)C(Cl)=C(c3ccc(C)c(C)c3)C2=O)c1.
What is the InChIKey of 3-chloro-4-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)pyrrole-2,5-dione?
The InChIKey is UIUMYUQXZJJPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3/c1-4-25-16-7-5-6-15(11-16)22-19(23)17(18(21)20(22)24)14-9-8-12(2)13(3)10-14/h5-11H,4H2,1-3H3.
What are the key properties of 3-chloro-4-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)pyrrole-2,5-dione?
3-chloro-4-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)pyrrole-2,5-dione has a molecular weight of 355.82 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110582083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).