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

C20H19N3O5 — CID 110585142

IUPAC3-(3-ethoxyanilino)-1-ethyl-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCOc1cccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(CC)C2=O)c1
InChIInChI=1S/C20H19N3O5/c1-3-22-19(24)17(13-8-10-15(11-9-13)23(26)27)18(20(22)25)21-14-6-5-7-16(12-14)28-4-2/h5-12,21H,3-4H2,1-2H3
InChIKeyQAOQTCBEEZSSMN-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.21
Rot. Bonds7

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

3-(3-ethoxyanilino)-1-ethyl-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110585142) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 3-(3-ethoxyanilino)-1-ethyl-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-ethoxyanilino)-1-ethyl-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110585142
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name3-(3-ethoxyanilino)-1-ethyl-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCOc1cccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(CC)C2=O)c1
InChIInChI=1S/C20H19N3O5/c1-3-22-19(24)17(13-8-10-15(11-9-13)23(26)27)18(20(22)25)21-14-6-5-7-16(12-14)28-4-2/h5-12,21H,3-4H2,1-2H3
InChIKeyQAOQTCBEEZSSMN-UHFFFAOYSA-N
XLogP3.21
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
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-(3-ethoxyanilino)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585660
3-(3-ethoxyanilino)-1-ethyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590046
3-(4-nitrophenyl)-4-(3-propoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110585065
3-ethoxy-N-(4-nitrophenyl)aniline
CID 4763850
3-(3-ethoxyanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110586406
3-(4-ethoxyanilino)-4-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110585061
1-benzyl-3-(4-chlorophenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione
CID 110599210
3-anilino-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110585136
3-(4-chlorophenyl)-4-(3-ethoxyanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110599322
3-(3-ethoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110592647
3-(3-fluoroanilino)-1-(2-methylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585337
3-(3,4-dimethoxyphenyl)-4-(3-ethoxyanilino)-1-prop-2-enylpyrrole-2,5-dione
CID 110597088

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyanilino)-1-ethyl-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-ethoxyanilino)-1-ethyl-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110585142) is 3-(3-ethoxyanilino)-1-ethyl-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-ethoxyanilino)-1-ethyl-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-ethoxyanilino)-1-ethyl-4-(4-nitrophenyl)pyrrole-2,5-dione is CCOc1cccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(CC)C2=O)c1.
What is the InChIKey of 3-(3-ethoxyanilino)-1-ethyl-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is QAOQTCBEEZSSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-3-22-19(24)17(13-8-10-15(11-9-13)23(26)27)18(20(22)25)21-14-6-5-7-16(12-14)28-4-2/h5-12,21H,3-4H2,1-2H3.
What are the key properties of 3-(3-ethoxyanilino)-1-ethyl-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-(3-ethoxyanilino)-1-ethyl-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 381.39 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyanilino)-1-ethyl-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110585142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).