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

C26H23ClN2O4 — CID 110596883

IUPAC1-benzyl-3-(5-chloro-2-methylanilino)-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3cc(Cl)ccc3C)C(=O)N(Cc3ccccc3)C2=O)cc1OC
InChIInChI=1S/C26H23ClN2O4/c1-16-9-11-19(27)14-20(16)28-24-23(18-10-12-21(32-2)22(13-18)33-3)25(30)29(26(24)31)15-17-7-5-4-6-8-17/h4-14,28H,15H2,1-3H3
InChIKeyCZSCNBBCEXNLLU-UHFFFAOYSA-N
MW462.93 g/mol
LogP5.06
Rot. Bonds7

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

1-benzyl-3-(5-chloro-2-methylanilino)-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione (PubChem CID 110596883) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is 1-benzyl-3-(5-chloro-2-methylanilino)-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-(5-chloro-2-methylanilino)-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione
PubChem CID110596883
Molecular FormulaC26H23ClN2O4
Molecular Weight462.93 g/mol
Exact Mass462.13
IUPAC Name1-benzyl-3-(5-chloro-2-methylanilino)-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3cc(Cl)ccc3C)C(=O)N(Cc3ccccc3)C2=O)cc1OC
InChIInChI=1S/C26H23ClN2O4/c1-16-9-11-19(27)14-20(16)28-24-23(18-10-12-21(32-2)22(13-18)33-3)25(30)29(26(24)31)15-17-7-5-4-6-8-17/h4-14,28H,15H2,1-3H3
InChIKeyCZSCNBBCEXNLLU-UHFFFAOYSA-N
XLogP5.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.93
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

1-benzyl-3-(5-chloro-2-methylanilino)-4-(4-chlorophenyl)pyrrole-2,5-dione
CID 110599221
3-(5-chloro-2-methylanilino)-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594305
3-(5-chloro-2-methylanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110592636
3-(5-chloro-2-methylanilino)-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110597249
3-(5-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110594593
1-benzyl-3-(3,4-dimethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110596880
3-anilino-1-benzyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110588824
3-(5-chloro-2-methylanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600445
3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-propylpyrrole-2,5-dione
CID 110588845
3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110588682
3-(3-chloro-4-methoxyanilino)-1-[(4-chlorophenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594252
3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110586143

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(5-chloro-2-methylanilino)-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-(5-chloro-2-methylanilino)-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione (CID 110596883) is 1-benzyl-3-(5-chloro-2-methylanilino)-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-(5-chloro-2-methylanilino)-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-(5-chloro-2-methylanilino)-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione is COc1ccc(C2=C(Nc3cc(Cl)ccc3C)C(=O)N(Cc3ccccc3)C2=O)cc1OC.
What is the InChIKey of 1-benzyl-3-(5-chloro-2-methylanilino)-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione?
The InChIKey is CZSCNBBCEXNLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-16-9-11-19(27)14-20(16)28-24-23(18-10-12-21(32-2)22(13-18)33-3)25(30)29(26(24)31)15-17-7-5-4-6-8-17/h4-14,28H,15H2,1-3H3.
What are the key properties of 1-benzyl-3-(5-chloro-2-methylanilino)-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione?
1-benzyl-3-(5-chloro-2-methylanilino)-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione has a molecular weight of 462.93 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(5-chloro-2-methylanilino)-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110596883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).