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

C24H20N4O5 — CID 110585061

IUPAC3-(4-ethoxyanilino)-4-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCCOc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(Cc3cccnc3)C2=O)cc1
InChIInChI=1S/C24H20N4O5/c1-2-33-20-11-7-18(8-12-20)26-22-21(17-5-9-19(10-6-17)28(31)32)23(29)27(24(22)30)15-16-4-3-13-25-14-16/h3-14,26H,2,15H2,1H3
InChIKeyKVXANNDVUGHADR-UHFFFAOYSA-N
MW444.45 g/mol
LogP3.78
Rot. Bonds8

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

3-(4-ethoxyanilino)-4-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (PubChem CID 110585061) has the molecular formula C24H20N4O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is 3-(4-ethoxyanilino)-4-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethoxyanilino)-4-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
PubChem CID110585061
Molecular FormulaC24H20N4O5
Molecular Weight444.45 g/mol
Exact Mass444.14
IUPAC Name3-(4-ethoxyanilino)-4-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCCOc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(Cc3cccnc3)C2=O)cc1
InChIInChI=1S/C24H20N4O5/c1-2-33-20-11-7-18(8-12-20)26-22-21(17-5-9-19(10-6-17)28(31)32)23(29)27(24(22)30)15-16-4-3-13-25-14-16/h3-14,26H,2,15H2,1H3
InChIKeyKVXANNDVUGHADR-UHFFFAOYSA-N
XLogP3.78
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethoxyanilino)-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110594416
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110592736
3-anilino-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110585085
3-(4-nitrophenyl)-4-(3-propoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110585065
3-(3-ethoxyanilino)-1-ethyl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585142
3-[4-(diethylamino)anilino]-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110600562
3-(4-ethoxyphenyl)-4-(3-methoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110587704
3-(4-ethoxyanilino)-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585532
1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585492
1-[(4-chlorophenyl)methyl]-3-(4-ethoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594259
3-phenyl-4-(3-propoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110594393
3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110587709

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyanilino)-4-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-ethoxyanilino)-4-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (CID 110585061) is 3-(4-ethoxyanilino)-4-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethoxyanilino)-4-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethoxyanilino)-4-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is CCOc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(Cc3cccnc3)C2=O)cc1.
What is the InChIKey of 3-(4-ethoxyanilino)-4-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The InChIKey is KVXANNDVUGHADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5/c1-2-33-20-11-7-18(8-12-20)26-22-21(17-5-9-19(10-6-17)28(31)32)23(29)27(24(22)30)15-16-4-3-13-25-14-16/h3-14,26H,2,15H2,1H3.
What are the key properties of 3-(4-ethoxyanilino)-4-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
3-(4-ethoxyanilino)-4-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione has a molecular weight of 444.45 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyanilino)-4-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110585061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).