3-(4-chlorophenyl)-4-(3-ethoxyanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione

C21H21ClN2O4 — CID 110599322

IUPAC3-(4-chlorophenyl)-4-(3-ethoxyanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione
SMILESCCOc1cccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(CCOC)C2=O)c1
InChIInChI=1S/C21H21ClN2O4/c1-3-28-17-6-4-5-16(13-17)23-19-18(14-7-9-15(22)10-8-14)20(25)24(21(19)26)11-12-27-2/h4-10,13,23H,3,11-12H2,1-2H3
InChIKeyBDNDDWCZDYWUAW-UHFFFAOYSA-N
MW400.86 g/mol
LogP3.58
Rot. Bonds8

About 3-(4-chlorophenyl)-4-(3-ethoxyanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione

3-(4-chlorophenyl)-4-(3-ethoxyanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione (PubChem CID 110599322) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(3-ethoxyanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(3-ethoxyanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione
PubChem CID110599322
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name3-(4-chlorophenyl)-4-(3-ethoxyanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione
SMILESCCOc1cccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(CCOC)C2=O)c1
InChIInChI=1S/C21H21ClN2O4/c1-3-28-17-6-4-5-16(13-17)23-19-18(14-7-9-15(22)10-8-14)20(25)24(21(19)26)11-12-27-2/h4-10,13,23H,3,11-12H2,1-2H3
InChIKeyBDNDDWCZDYWUAW-UHFFFAOYSA-N
XLogP3.58
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.58
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-(4-chlorophenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione
CID 110599210
3-(3-ethoxyanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590138
3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110587854
3-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110587861
3-(3-ethoxyanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110586406
3-(2-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110587849
1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110586021
3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110588032
3-(3-ethoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110592647
1-[(2-chlorophenyl)methyl]-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110592629
3-(4-chlorophenyl)-1-(2,3-dimethylphenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione
CID 110599850
3-anilino-4-(4-chlorophenyl)-1-(3-ethoxyphenyl)pyrrole-2,5-dione
CID 110599011

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(3-ethoxyanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-(3-ethoxyanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione (CID 110599322) is 3-(4-chlorophenyl)-4-(3-ethoxyanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(3-ethoxyanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-(3-ethoxyanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione is CCOc1cccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(CCOC)C2=O)c1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(3-ethoxyanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione?
The InChIKey is BDNDDWCZDYWUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-3-28-17-6-4-5-16(13-17)23-19-18(14-7-9-15(22)10-8-14)20(25)24(21(19)26)11-12-27-2/h4-10,13,23H,3,11-12H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-4-(3-ethoxyanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)-4-(3-ethoxyanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione has a molecular weight of 400.86 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(3-ethoxyanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110599322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).