1-[(2-chlorophenyl)methyl]-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione

C26H23ClN2O4 — CID 110592629

IUPAC1-[(2-chlorophenyl)methyl]-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1cccc(NC2=C(c3ccc(OC)cc3)C(=O)N(Cc3ccccc3Cl)C2=O)c1
InChIInChI=1S/C26H23ClN2O4/c1-3-33-21-9-6-8-19(15-21)28-24-23(17-11-13-20(32-2)14-12-17)25(30)29(26(24)31)16-18-7-4-5-10-22(18)27/h4-15,28H,3,16H2,1-2H3
InChIKeyAFZNJZMYTOBUER-UHFFFAOYSA-N
MW462.93 g/mol
LogP5.14
Rot. Bonds8

About 1-[(2-chlorophenyl)methyl]-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione

1-[(2-chlorophenyl)methyl]-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110592629) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110592629
Molecular FormulaC26H23ClN2O4
Molecular Weight462.93 g/mol
Exact Mass462.13
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1cccc(NC2=C(c3ccc(OC)cc3)C(=O)N(Cc3ccccc3Cl)C2=O)c1
InChIInChI=1S/C26H23ClN2O4/c1-3-33-21-9-6-8-19(15-21)28-24-23(17-11-13-20(32-2)14-12-17)25(30)29(26(24)31)16-18-7-4-5-10-22(18)27/h4-15,28H,3,16H2,1-2H3
InChIKeyAFZNJZMYTOBUER-UHFFFAOYSA-N
XLogP5.14
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.93
LogP ≤ 55.14
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-[(2-chlorophenyl)methyl]-3-(3-ethoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594266
1-[(2-chlorophenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594265
3-(3-ethoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110592647
3-(3-methoxyanilino)-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110593009
1-benzyl-3-(4-chlorophenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione
CID 110599210
3-(3-methoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110592596
3-(4-ethoxyphenyl)-4-(3-methoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110587704
3-(3-ethoxyanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110586406
3-(5-chloro-2-methylanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110592636
3-(3-ethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593295
3-(3-chloro-4-methoxyanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600444
3-(4-chlorophenyl)-4-(3-ethoxyanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110599322

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione (CID 110592629) is 1-[(2-chlorophenyl)methyl]-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione is CCOc1cccc(NC2=C(c3ccc(OC)cc3)C(=O)N(Cc3ccccc3Cl)C2=O)c1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is AFZNJZMYTOBUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-3-33-21-9-6-8-19(15-21)28-24-23(17-11-13-20(32-2)14-12-17)25(30)29(26(24)31)16-18-7-4-5-10-22(18)27/h4-15,28H,3,16H2,1-2H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
1-[(2-chlorophenyl)methyl]-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 462.93 g/mol, XLogP of 5.14, 8 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-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110592629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).