1-(2-ethoxyphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione

C25H21N3O5 — CID 110542076

IUPAC1-(2-ethoxyphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCOc1ccccc1N1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N(C)c2ccccc2)C1=O
InChIInChI=1S/C25H21N3O5/c1-3-33-21-12-8-7-11-20(21)27-24(29)22(17-13-15-19(16-14-17)28(31)32)23(25(27)30)26(2)18-9-5-4-6-10-18/h4-16H,3H2,1-2H3
InChIKeyCHOWDLRFEKHRAT-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.41
Rot. Bonds7

About 1-(2-ethoxyphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione

1-(2-ethoxyphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110542076) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110542076
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name1-(2-ethoxyphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCOc1ccccc1N1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N(C)c2ccccc2)C1=O
InChIInChI=1S/C25H21N3O5/c1-3-33-21-12-8-7-11-20(21)27-24(29)22(17-13-15-19(16-14-17)28(31)32)23(25(27)30)26(2)18-9-5-4-6-10-18/h4-16H,3H2,1-2H3
InChIKeyCHOWDLRFEKHRAT-UHFFFAOYSA-N
XLogP4.41
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(2-ethoxyphenyl)-3-(4-fluorophenyl)-4-(N-methylanilino)pyrrole-2,5-dione
CID 110544717
3-(N-methylanilino)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542741
3-chloro-1-(2-ethoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580699
1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542275
1-(2-ethoxyphenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542064
3-[benzyl(methyl)amino]-1-(2-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573432
3-(N-methylanilino)-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110541949
1-(2-methoxyphenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542575
1-(2-ethoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542065
3-(2-ethoxyanilino)-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585525
3-(4-nitrophenyl)-4-propan-2-ylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110542530
3-(N-methylanilino)-1-naphthalen-1-yl-4-phenylpyrrole-2,5-dione
CID 110561422

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2-ethoxyphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110542076) is 1-(2-ethoxyphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione is CCOc1ccccc1N1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N(C)c2ccccc2)C1=O.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is CHOWDLRFEKHRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-3-33-21-12-8-7-11-20(21)27-24(29)22(17-13-15-19(16-14-17)28(31)32)23(25(27)30)26(2)18-9-5-4-6-10-18/h4-16H,3H2,1-2H3.
What are the key properties of 1-(2-ethoxyphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-(2-ethoxyphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 443.46 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110542076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).