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

C24H18FN3O5 — CID 110585532

IUPAC3-(4-ethoxyanilino)-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccccc3F)C2=O)cc1
InChIInChI=1S/C24H18FN3O5/c1-2-33-18-13-9-16(10-14-18)26-22-21(15-7-11-17(12-8-15)28(31)32)23(29)27(24(22)30)20-6-4-3-5-19(20)25/h3-14,26H,2H2,1H3
InChIKeyBCOPFHGHPIXBGP-UHFFFAOYSA-N
MW447.42 g/mol
LogP4.53
Rot. Bonds7

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

3-(4-ethoxyanilino)-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110585532) has the molecular formula C24H18FN3O5 and a molecular weight of 447.42 g/mol. Its IUPAC name is 3-(4-ethoxyanilino)-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethoxyanilino)-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110585532
Molecular FormulaC24H18FN3O5
Molecular Weight447.42 g/mol
Exact Mass447.12
IUPAC Name3-(4-ethoxyanilino)-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccccc3F)C2=O)cc1
InChIInChI=1S/C24H18FN3O5/c1-2-33-18-13-9-16(10-14-18)26-22-21(15-7-11-17(12-8-15)28(31)32)23(29)27(24(22)30)20-6-4-3-5-19(20)25/h3-14,26H,2H2,1H3
InChIKeyBCOPFHGHPIXBGP-UHFFFAOYSA-N
XLogP4.53
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 54.53
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

1-(2-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585528
3-(2-ethoxyanilino)-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585525
1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585492
3-(4-methoxyanilino)-1-(2-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585710
1-(2,4-difluorophenyl)-3-(4-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587537
1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
CID 110588456
3-(3-ethoxyanilino)-1-(2-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110595199
3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110588162
3-anilino-4-(4-ethoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110588436
1-[(2-fluorophenyl)methyl]-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585316
1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585508
3-anilino-1-(2-chlorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585829

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyanilino)-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-ethoxyanilino)-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110585532) is 3-(4-ethoxyanilino)-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethoxyanilino)-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethoxyanilino)-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is CCOc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccccc3F)C2=O)cc1.
What is the InChIKey of 3-(4-ethoxyanilino)-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is BCOPFHGHPIXBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O5/c1-2-33-18-13-9-16(10-14-18)26-22-21(15-7-11-17(12-8-15)28(31)32)23(29)27(24(22)30)20-6-4-3-5-19(20)25/h3-14,26H,2H2,1H3.
What are the key properties of 3-(4-ethoxyanilino)-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-(4-ethoxyanilino)-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 447.42 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyanilino)-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110585532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).