3-(3-chloro-4-methoxyanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione

C25H20Cl2N2O3 — CID 110600444

IUPAC3-(3-chloro-4-methoxyanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc(C)cc3)C(=O)N(Cc3ccccc3Cl)C2=O)cc1Cl
InChIInChI=1S/C25H20Cl2N2O3/c1-15-7-9-16(10-8-15)22-23(28-18-11-12-21(32-2)20(27)13-18)25(31)29(24(22)30)14-17-5-3-4-6-19(17)26/h3-13,28H,14H2,1-2H3
InChIKeyUWQIUUGVLYUXRQ-UHFFFAOYSA-N
MW467.35 g/mol
LogP5.70
Rot. Bonds6

About 3-(3-chloro-4-methoxyanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione

3-(3-chloro-4-methoxyanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110600444) has the molecular formula C25H20Cl2N2O3 and a molecular weight of 467.35 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110600444
Molecular FormulaC25H20Cl2N2O3
Molecular Weight467.35 g/mol
Exact Mass466.09
IUPAC Name3-(3-chloro-4-methoxyanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc(C)cc3)C(=O)N(Cc3ccccc3Cl)C2=O)cc1Cl
InChIInChI=1S/C25H20Cl2N2O3/c1-15-7-9-16(10-8-15)22-23(28-18-11-12-21(32-2)20(27)13-18)25(31)29(24(22)30)14-17-5-3-4-6-19(17)26/h3-13,28H,14H2,1-2H3
InChIKeyUWQIUUGVLYUXRQ-UHFFFAOYSA-N
XLogP5.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.35
LogP ≤ 55.70
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-chloro-4-methoxyanilino)-1-[(4-chlorophenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594252
1-[(2-chlorophenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594265
1-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594280
3-(5-chloro-2-methylanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600445
1-[(2-chlorophenyl)methyl]-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110592629
3-(5-chloro-2-methylanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110592636
1-[(2-chlorophenyl)methyl]-3-(3-fluoroanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110597412
3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-4-[4-(dimethylamino)anilino]pyrrole-2,5-dione
CID 110599080
3-(3-methoxyanilino)-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110593009
3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110597100
3-(3-chloro-2-methylanilino)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594725
1-[(2-chlorophenyl)methyl]-3-(3-ethoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594266

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-chloro-4-methoxyanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110600444) is 3-(3-chloro-4-methoxyanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-chloro-4-methoxyanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-chloro-4-methoxyanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione is COc1ccc(NC2=C(c3ccc(C)cc3)C(=O)N(Cc3ccccc3Cl)C2=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is UWQIUUGVLYUXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N2O3/c1-15-7-9-16(10-8-15)22-23(28-18-11-12-21(32-2)20(27)13-18)25(31)29(24(22)30)14-17-5-3-4-6-19(17)26/h3-13,28H,14H2,1-2H3.
What are the key properties of 3-(3-chloro-4-methoxyanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione?
3-(3-chloro-4-methoxyanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 467.35 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110600444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).