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

C25H22N4O5 — CID 110585065

IUPAC3-(4-nitrophenyl)-4-(3-propoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
SMILESCCCOc1cccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(Cc3ccncc3)C2=O)c1
InChIInChI=1S/C25H22N4O5/c1-2-14-34-21-5-3-4-19(15-21)27-23-22(18-6-8-20(9-7-18)29(32)33)24(30)28(25(23)31)16-17-10-12-26-13-11-17/h3-13,15,27H,2,14,16H2,1H3
InChIKeyVEGCCFNXNVTDBM-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.17
Rot. Bonds9

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

3-(4-nitrophenyl)-4-(3-propoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione (PubChem CID 110585065) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-4-(3-propoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-nitrophenyl)-4-(3-propoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
PubChem CID110585065
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Name3-(4-nitrophenyl)-4-(3-propoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
SMILESCCCOc1cccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(Cc3ccncc3)C2=O)c1
InChIInChI=1S/C25H22N4O5/c1-2-14-34-21-5-3-4-19(15-21)27-23-22(18-6-8-20(9-7-18)29(32)33)24(30)28(25(23)31)16-17-10-12-26-13-11-17/h3-13,15,27H,2,14,16H2,1H3
InChIKeyVEGCCFNXNVTDBM-UHFFFAOYSA-N
XLogP4.17
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.17
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-anilino-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110585085
3-(3-ethoxyanilino)-1-ethyl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585142
3-phenyl-4-(3-propoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110594393
1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110586021
3-(4-ethoxyphenyl)-4-(3-methoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110587704
3-(4-methylphenyl)-4-(3-propoxyanilino)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110600524
3-(4-ethoxyanilino)-4-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110585061
3-(3-ethoxyanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110586406
1-(furan-2-ylmethyl)-3-(4-methylphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110600496
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-(3-ethoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110592647

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-4-(3-propoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-nitrophenyl)-4-(3-propoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione (CID 110585065) is 3-(4-nitrophenyl)-4-(3-propoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-nitrophenyl)-4-(3-propoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-nitrophenyl)-4-(3-propoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione is CCCOc1cccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(Cc3ccncc3)C2=O)c1.
What is the InChIKey of 3-(4-nitrophenyl)-4-(3-propoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The InChIKey is VEGCCFNXNVTDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-2-14-34-21-5-3-4-19(15-21)27-23-22(18-6-8-20(9-7-18)29(32)33)24(30)28(25(23)31)16-17-10-12-26-13-11-17/h3-13,15,27H,2,14,16H2,1H3.
What are the key properties of 3-(4-nitrophenyl)-4-(3-propoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
3-(4-nitrophenyl)-4-(3-propoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione has a molecular weight of 458.47 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-4-(3-propoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110585065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).