3-(N-ethylanilino)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione

C25H21N3O5 — CID 110542146

IUPAC3-(N-ethylanilino)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCN(C1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccc(OC)cc2)C1=O)c1ccccc1
InChIInChI=1S/C25H21N3O5/c1-3-26(18-7-5-4-6-8-18)23-22(17-9-11-20(12-10-17)28(31)32)24(29)27(25(23)30)19-13-15-21(33-2)16-14-19/h4-16H,3H2,1-2H3
InChIKeyZAJCYHMKVUCSRK-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.41
Rot. Bonds7

About 3-(N-ethylanilino)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione

3-(N-ethylanilino)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110542146) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is 3-(N-ethylanilino)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(N-ethylanilino)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110542146
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name3-(N-ethylanilino)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCN(C1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccc(OC)cc2)C1=O)c1ccccc1
InChIInChI=1S/C25H21N3O5/c1-3-26(18-7-5-4-6-8-18)23-22(17-9-11-20(12-10-17)28(31)32)24(29)27(25(23)30)19-13-15-21(33-2)16-14-19/h4-16H,3H2,1-2H3
InChIKeyZAJCYHMKVUCSRK-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

3-(N-ethylanilino)-4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110558061
3-(N-ethylanilino)-4-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110557687
3-(N-ethylanilino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110544657
3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110547969
3-(N-ethylanilino)-4-(4-methoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110556828
1-(3-butoxypropyl)-3-(N-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541819
1-(2,5-difluorophenyl)-3-(N-ethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110558253
4-[3-(N-ethylanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]benzenesulfonamide
CID 110561205
1-(3,4-dimethoxyphenyl)-3-(N-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545512
3-[benzyl(methyl)amino]-1-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540875
3-(N-ethylanilino)-4-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110567438
1-(3,5-dimethylphenyl)-3-(N-ethylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573344

Frequently Asked Questions

What is the IUPAC name of 3-(N-ethylanilino)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(N-ethylanilino)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110542146) is 3-(N-ethylanilino)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(N-ethylanilino)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(N-ethylanilino)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is CCN(C1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccc(OC)cc2)C1=O)c1ccccc1.
What is the InChIKey of 3-(N-ethylanilino)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is ZAJCYHMKVUCSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-3-26(18-7-5-4-6-8-18)23-22(17-9-11-20(12-10-17)28(31)32)24(29)27(25(23)30)19-13-15-21(33-2)16-14-19/h4-16H,3H2,1-2H3.
What are the key properties of 3-(N-ethylanilino)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-(N-ethylanilino)-1-(4-methoxyphenyl)-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 3-(N-ethylanilino)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110542146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).