3-(2-ethoxyanilino)-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione

C25H23N3O4 — CID 110592758

IUPAC3-(2-ethoxyanilino)-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
SMILESCCOc1ccccc1NC1=C(c2ccc(OC)cc2)C(=O)N(Cc2ccncc2)C1=O
InChIInChI=1S/C25H23N3O4/c1-3-32-21-7-5-4-6-20(21)27-23-22(18-8-10-19(31-2)11-9-18)24(29)28(25(23)30)16-17-12-14-26-15-13-17/h4-15,27H,3,16H2,1-2H3
InChIKeyMTJSHBCSGDAGFE-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.88
Rot. Bonds8

About 3-(2-ethoxyanilino)-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione

3-(2-ethoxyanilino)-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione (PubChem CID 110592758) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 3-(2-ethoxyanilino)-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2-ethoxyanilino)-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
PubChem CID110592758
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name3-(2-ethoxyanilino)-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
SMILESCCOc1ccccc1NC1=C(c2ccc(OC)cc2)C(=O)N(Cc2ccncc2)C1=O
InChIInChI=1S/C25H23N3O4/c1-3-32-21-7-5-4-6-20(21)27-23-22(18-8-10-19(31-2)11-9-18)24(29)28(25(23)30)16-17-12-14-26-15-13-17/h4-15,27H,3,16H2,1-2H3
InChIKeyMTJSHBCSGDAGFE-UHFFFAOYSA-N
XLogP3.88
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethylphenyl)-4-(2-ethoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110588787
3-(2-ethoxyanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110586414
3-(4-ethoxyphenyl)-4-(3-methoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110587704
3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110587722
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594949
3-(2-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110587849
3-(2-ethoxyanilino)-1-(2-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593653
3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110587709
3-(2-ethoxyanilino)-1-ethyl-4-phenylpyrrole-2,5-dione
CID 110594520
3-(2-ethoxyanilino)-1-ethyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586250
3-(3-ethoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110592647
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110592605

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyanilino)-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2-ethoxyanilino)-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione (CID 110592758) is 3-(2-ethoxyanilino)-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2-ethoxyanilino)-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2-ethoxyanilino)-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione is CCOc1ccccc1NC1=C(c2ccc(OC)cc2)C(=O)N(Cc2ccncc2)C1=O.
What is the InChIKey of 3-(2-ethoxyanilino)-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The InChIKey is MTJSHBCSGDAGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-3-32-21-7-5-4-6-20(21)27-23-22(18-8-10-19(31-2)11-9-18)24(29)28(25(23)30)16-17-12-14-26-15-13-17/h4-15,27H,3,16H2,1-2H3.
What are the key properties of 3-(2-ethoxyanilino)-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
3-(2-ethoxyanilino)-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione has a molecular weight of 429.48 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyanilino)-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110592758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).