3-(4-methoxyanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione

C22H23N3O6 — CID 110585238

IUPAC3-(4-methoxyanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(CCOC(C)C)C2=O)cc1
InChIInChI=1S/C22H23N3O6/c1-14(2)31-13-12-24-21(26)19(15-4-8-17(9-5-15)25(28)29)20(22(24)27)23-16-6-10-18(30-3)11-7-16/h4-11,14,23H,12-13H2,1-3H3
InChIKeyBAGUJMICHQAZMU-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.22
Rot. Bonds9

About 3-(4-methoxyanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione

3-(4-methoxyanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione (PubChem CID 110585238) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is 3-(4-methoxyanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-methoxyanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
PubChem CID110585238
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name3-(4-methoxyanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(CCOC(C)C)C2=O)cc1
InChIInChI=1S/C22H23N3O6/c1-14(2)31-13-12-24-21(26)19(15-4-8-17(9-5-15)25(28)29)20(22(24)27)23-16-6-10-18(30-3)11-7-16/h4-11,14,23H,12-13H2,1-3H3
InChIKeyBAGUJMICHQAZMU-UHFFFAOYSA-N
XLogP3.22
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.22
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-fluoroanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110585230
3-[4-(diethylamino)anilino]-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110592920
3-(3-fluoroanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110585232
1-[(2-fluorophenyl)methyl]-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585316
3-(4-fluoroanilino)-4-(4-fluorophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110586332
3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110592924
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110592958
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110592605
3-anilino-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110585136
1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585508
3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110541463
1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585382

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-methoxyanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione (CID 110585238) is 3-(4-methoxyanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-methoxyanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-methoxyanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione is COc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(CCOC(C)C)C2=O)cc1.
What is the InChIKey of 3-(4-methoxyanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The InChIKey is BAGUJMICHQAZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-14(2)31-13-12-24-21(26)19(15-4-8-17(9-5-15)25(28)29)20(22(24)27)23-16-6-10-18(30-3)11-7-16/h4-11,14,23H,12-13H2,1-3H3.
What are the key properties of 3-(4-methoxyanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
3-(4-methoxyanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione has a molecular weight of 425.44 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110585238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).