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

C27H25ClN2O3 — CID 110589336

IUPAC3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccccc1N1C(=O)C(Nc2cc(Cl)ccc2C)=C(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C27H25ClN2O3/c1-5-33-23-9-7-6-8-22(23)30-26(31)24(19-12-10-16(2)18(4)14-19)25(27(30)32)29-21-15-20(28)13-11-17(21)3/h6-15,29H,5H2,1-4H3
InChIKeyTWACOWSOEAHAKW-UHFFFAOYSA-N
MW460.96 g/mol
LogP6.06
Rot. Bonds6

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

3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione (PubChem CID 110589336) has the molecular formula C27H25ClN2O3 and a molecular weight of 460.96 g/mol. Its IUPAC name is 3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione
PubChem CID110589336
Molecular FormulaC27H25ClN2O3
Molecular Weight460.96 g/mol
Exact Mass460.16
IUPAC Name3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccccc1N1C(=O)C(Nc2cc(Cl)ccc2C)=C(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C27H25ClN2O3/c1-5-33-23-9-7-6-8-22(23)30-26(31)24(19-12-10-16(2)18(4)14-19)25(27(30)32)29-21-15-20(28)13-11-17(21)3/h6-15,29H,5H2,1-4H3
InChIKeyTWACOWSOEAHAKW-UHFFFAOYSA-N
XLogP6.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.96
LogP ≤ 56.06
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

3-(3,4-dimethylphenyl)-4-(2-ethoxyanilino)-1-(2-ethoxyphenyl)pyrrole-2,5-dione
CID 110589335
3-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110589337
3-(4-chlorophenyl)-4-(2,5-dimethylanilino)-1-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110600008
3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588461
3-(5-chloro-2-methylanilino)-1-(4-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589582
3-(5-chloro-2-methylanilino)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588380
3-(5-chloro-2-methylanilino)-1-(2-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587578
1-(3-chloro-2-methylphenyl)-3-(4-chlorophenyl)-4-(2-ethoxyanilino)pyrrole-2,5-dione
CID 110599704
3-(2,5-dimethylanilino)-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110595786
3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110589257
3-(5-chloro-2-methylanilino)-1-(3,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110595292
3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-propylpyrrole-2,5-dione
CID 110588845

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione (CID 110589336) is 3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione is CCOc1ccccc1N1C(=O)C(Nc2cc(Cl)ccc2C)=C(c2ccc(C)c(C)c2)C1=O.
What is the InChIKey of 3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione?
The InChIKey is TWACOWSOEAHAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O3/c1-5-33-23-9-7-6-8-22(23)30-26(31)24(19-12-10-16(2)18(4)14-19)25(27(30)32)29-21-15-20(28)13-11-17(21)3/h6-15,29H,5H2,1-4H3.
What are the key properties of 3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione?
3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione has a molecular weight of 460.96 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110589336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).