1-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-4-phenylpyrrole-2,5-dione

C25H21ClN2O4 — CID 110594280

IUPAC1-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-4-phenylpyrrole-2,5-dione
SMILESCOc1ccc(OC)c(NC2=C(c3ccccc3)C(=O)N(Cc3ccccc3Cl)C2=O)c1
InChIInChI=1S/C25H21ClN2O4/c1-31-18-12-13-21(32-2)20(14-18)27-23-22(16-8-4-3-5-9-16)24(29)28(25(23)30)15-17-10-6-7-11-19(17)26/h3-14,27H,15H2,1-2H3
InChIKeyCMYWUHXXXPSMMF-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.75
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-4-phenylpyrrole-2,5-dione

1-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-4-phenylpyrrole-2,5-dione (PubChem CID 110594280) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-4-phenylpyrrole-2,5-dione
PubChem CID110594280
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-4-phenylpyrrole-2,5-dione
SMILESCOc1ccc(OC)c(NC2=C(c3ccccc3)C(=O)N(Cc3ccccc3Cl)C2=O)c1
InChIInChI=1S/C25H21ClN2O4/c1-31-18-12-13-21(32-2)20(14-18)27-23-22(16-8-4-3-5-9-16)24(29)28(25(23)30)15-17-10-6-7-11-19(17)26/h3-14,27H,15H2,1-2H3
InChIKeyCMYWUHXXXPSMMF-UHFFFAOYSA-N
XLogP4.75
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.75
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-(2,5-dimethoxyanilino)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594732
1-[(2-chlorophenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594265
3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110586440
3-(5-chloro-2-methylanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110592636
3-(2,5-dimethoxyanilino)-1-[2-(4-methoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione
CID 110594208
3-(3-chloro-2-methylanilino)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594725
3-(3-chloro-4-methoxyanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600444
3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110586015
1-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110595150
1-[(2-chlorophenyl)methyl]-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110592629
3-(3-methoxyanilino)-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110593009
1-[(2-chlorophenyl)methyl]-3-(3-ethoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594266

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-4-phenylpyrrole-2,5-dione (CID 110594280) is 1-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-4-phenylpyrrole-2,5-dione is COc1ccc(OC)c(NC2=C(c3ccccc3)C(=O)N(Cc3ccccc3Cl)C2=O)c1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-4-phenylpyrrole-2,5-dione?
The InChIKey is CMYWUHXXXPSMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-31-18-12-13-21(32-2)20(14-18)27-23-22(16-8-4-3-5-9-16)24(29)28(25(23)30)15-17-10-6-7-11-19(17)26/h3-14,27H,15H2,1-2H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-4-phenylpyrrole-2,5-dione?
1-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-4-phenylpyrrole-2,5-dione has a molecular weight of 448.91 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110594280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).