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

C25H21ClN2O4 — CID 110597292

IUPAC3-(3-chloro-2-methylanilino)-4-(2-methoxyphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1cccc(N2C(=O)C(Nc3cccc(Cl)c3C)=C(c3ccccc3OC)C2=O)c1
InChIInChI=1S/C25H21ClN2O4/c1-15-19(26)11-7-12-20(15)27-23-22(18-10-4-5-13-21(18)32-3)24(29)28(25(23)30)16-8-6-9-17(14-16)31-2/h4-14,27H,1-3H3
InChIKeyBPFQSYFAMJPWSF-UHFFFAOYSA-N
MW448.91 g/mol
LogP5.06
Rot. Bonds6

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

3-(3-chloro-2-methylanilino)-4-(2-methoxyphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110597292) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is 3-(3-chloro-2-methylanilino)-4-(2-methoxyphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-chloro-2-methylanilino)-4-(2-methoxyphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110597292
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name3-(3-chloro-2-methylanilino)-4-(2-methoxyphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1cccc(N2C(=O)C(Nc3cccc(Cl)c3C)=C(c3ccccc3OC)C2=O)c1
InChIInChI=1S/C25H21ClN2O4/c1-15-19(26)11-7-12-20(15)27-23-22(18-10-4-5-13-21(18)32-3)24(29)28(25(23)30)16-8-6-9-17(14-16)31-2/h4-14,27H,1-3H3
InChIKeyBPFQSYFAMJPWSF-UHFFFAOYSA-N
XLogP5.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 55.06
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-2-methylanilino)-4-(2-methoxyphenyl)-1-phenylpyrrole-2,5-dione
CID 110598292
3-(3-chloro-2-methylanilino)-1-(3-chloro-4-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598450
3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110588520
3-(3-chloro-2-methylanilino)-4-(2-methoxyphenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110597976
1-(3,5-dimethylphenyl)-3-(3-methoxyanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598014
3-(2,5-dimethoxyanilino)-1-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598028
3-(3-chloro-2-methylanilino)-1-(2,4-dimethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587137
1-(2-chlorophenyl)-3-(3,5-dimethoxyanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598653
3-(5-chloro-2-methylanilino)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598587
1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598454
1-(3,4-difluorophenyl)-3-(2,5-dimethoxyanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598608
3-(3,5-dimethylanilino)-1-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110597997

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylanilino)-4-(2-methoxyphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-chloro-2-methylanilino)-4-(2-methoxyphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione (CID 110597292) is 3-(3-chloro-2-methylanilino)-4-(2-methoxyphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-chloro-2-methylanilino)-4-(2-methoxyphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-chloro-2-methylanilino)-4-(2-methoxyphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione is COc1cccc(N2C(=O)C(Nc3cccc(Cl)c3C)=C(c3ccccc3OC)C2=O)c1.
What is the InChIKey of 3-(3-chloro-2-methylanilino)-4-(2-methoxyphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is BPFQSYFAMJPWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-15-19(26)11-7-12-20(15)27-23-22(18-10-4-5-13-21(18)32-3)24(29)28(25(23)30)16-8-6-9-17(14-16)31-2/h4-14,27H,1-3H3.
What are the key properties of 3-(3-chloro-2-methylanilino)-4-(2-methoxyphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione?
3-(3-chloro-2-methylanilino)-4-(2-methoxyphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 448.91 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylanilino)-4-(2-methoxyphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110597292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).