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

C26H23ClN2O4 — CID 110588522

IUPAC3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1cccc(N2C(=O)C(Nc3ccc(OC)c(Cl)c3)=C(c3ccc(C)c(C)c3)C2=O)c1
InChIInChI=1S/C26H23ClN2O4/c1-15-8-9-17(12-16(15)2)23-24(28-18-10-11-22(33-4)21(27)13-18)26(31)29(25(23)30)19-6-5-7-20(14-19)32-3/h5-14,28H,1-4H3
InChIKeyFCPDCICDWSQNSK-UHFFFAOYSA-N
MW462.93 g/mol
LogP5.37
Rot. Bonds6

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

3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110588522) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110588522
Molecular FormulaC26H23ClN2O4
Molecular Weight462.93 g/mol
Exact Mass462.13
IUPAC Name3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1cccc(N2C(=O)C(Nc3ccc(OC)c(Cl)c3)=C(c3ccc(C)c(C)c3)C2=O)c1
InChIInChI=1S/C26H23ClN2O4/c1-15-8-9-17(12-16(15)2)23-24(28-18-10-11-22(33-4)21(27)13-18)26(31)29(25(23)30)19-6-5-7-20(14-19)32-3/h5-14,28H,1-4H3
InChIKeyFCPDCICDWSQNSK-UHFFFAOYSA-N
XLogP5.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.93
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110585874
3-(3-chloro-4-methoxyanilino)-1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593381
3-anilino-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110588532
3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110588520
1-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110589573
3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110587120
3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-phenylpyrrole-2,5-dione
CID 110599882
3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110599644
3-(3,4-dimethylphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110589258
3-(3-methoxyanilino)-1-(3-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600222
1-[3-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110589902
1-(3-chlorophenyl)-3-(3,4-dimethylphenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione
CID 110589594

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione (CID 110588522) is 3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione is COc1cccc(N2C(=O)C(Nc3ccc(OC)c(Cl)c3)=C(c3ccc(C)c(C)c3)C2=O)c1.
What is the InChIKey of 3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is FCPDCICDWSQNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-15-8-9-17(12-16(15)2)23-24(28-18-10-11-22(33-4)21(27)13-18)26(31)29(25(23)30)19-6-5-7-20(14-19)32-3/h5-14,28H,1-4H3.
What are the key properties of 3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione?
3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 462.93 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110588522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).