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

C25H21ClN2O3 — CID 110599210

IUPAC1-benzyl-3-(4-chlorophenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione
SMILESCCOc1cccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C25H21ClN2O3/c1-2-31-21-10-6-9-20(15-21)27-23-22(18-11-13-19(26)14-12-18)24(29)28(25(23)30)16-17-7-4-3-5-8-17/h3-15,27H,2,16H2,1H3
InChIKeyADFQNFWZADTPKD-UHFFFAOYSA-N
MW432.91 g/mol
LogP5.13
Rot. Bonds7

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

1-benzyl-3-(4-chlorophenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione (PubChem CID 110599210) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is 1-benzyl-3-(4-chlorophenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-(4-chlorophenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione
PubChem CID110599210
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC Name1-benzyl-3-(4-chlorophenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione
SMILESCCOc1cccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C25H21ClN2O3/c1-2-31-21-10-6-9-20(15-21)27-23-22(18-11-13-19(26)14-12-18)24(29)28(25(23)30)16-17-7-4-3-5-8-17/h3-15,27H,2,16H2,1H3
InChIKeyADFQNFWZADTPKD-UHFFFAOYSA-N
XLogP5.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.91
LogP ≤ 55.13
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-ethoxyanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110586406
1-[(2-chlorophenyl)methyl]-3-(3-ethoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594266
3-(4-chlorophenyl)-4-(3-ethoxyanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110599322
1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110586021
1-[(4-chlorophenyl)methyl]-3-(4-ethoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594259
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-anilino-4-(4-chlorophenyl)-1-(3-ethoxyphenyl)pyrrole-2,5-dione
CID 110599011
3-(4-ethoxyphenyl)-4-(3-methoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110587704
3-(4-chlorophenyl)-4-(3-methoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110599163
3-(3-methoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110592596
3-anilino-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110599440

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-chlorophenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-(4-chlorophenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione (CID 110599210) is 1-benzyl-3-(4-chlorophenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-(4-chlorophenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-(4-chlorophenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione is CCOc1cccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(Cc3ccccc3)C2=O)c1.
What is the InChIKey of 1-benzyl-3-(4-chlorophenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione?
The InChIKey is ADFQNFWZADTPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c1-2-31-21-10-6-9-20(15-21)27-23-22(18-11-13-19(26)14-12-18)24(29)28(25(23)30)16-17-7-4-3-5-8-17/h3-15,27H,2,16H2,1H3.
What are the key properties of 1-benzyl-3-(4-chlorophenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione?
1-benzyl-3-(4-chlorophenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione has a molecular weight of 432.91 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-chlorophenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110599210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).