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

C26H23FN2O3 — CID 110586684

IUPAC1-(3,5-dimethylphenyl)-3-(2-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCOc1ccccc1NC1=C(c2ccc(F)cc2)C(=O)N(c2cc(C)cc(C)c2)C1=O
InChIInChI=1S/C26H23FN2O3/c1-4-32-22-8-6-5-7-21(22)28-24-23(18-9-11-19(27)12-10-18)25(30)29(26(24)31)20-14-16(2)13-17(3)15-20/h5-15,28H,4H2,1-3H3
InChIKeyBOUIQRXNMOUWOS-UHFFFAOYSA-N
MW430.48 g/mol
LogP5.24
Rot. Bonds6

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

1-(3,5-dimethylphenyl)-3-(2-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110586684) has the molecular formula C26H23FN2O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(2-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(2-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110586684
Molecular FormulaC26H23FN2O3
Molecular Weight430.48 g/mol
Exact Mass430.17
IUPAC Name1-(3,5-dimethylphenyl)-3-(2-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCOc1ccccc1NC1=C(c2ccc(F)cc2)C(=O)N(c2cc(C)cc(C)c2)C1=O
InChIInChI=1S/C26H23FN2O3/c1-4-32-22-8-6-5-7-21(22)28-24-23(18-9-11-19(27)12-10-18)25(30)29(26(24)31)20-14-16(2)13-17(3)15-20/h5-15,28H,4H2,1-3H3
InChIKeyBOUIQRXNMOUWOS-UHFFFAOYSA-N
XLogP5.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.48
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110588143
3-(2-ethoxyanilino)-1,4-diphenylpyrrole-2,5-dione
CID 110595505
3-(2-ethoxyanilino)-1-ethyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586250
N-[4-[4-(2-ethoxyanilino)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596741
3-(4-chlorophenyl)-4-(2-ethoxyanilino)-1-phenylpyrrole-2,5-dione
CID 110599881
1-(3,4-difluorophenyl)-3-(2-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593825
3-(2-ethoxyanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110586414
1-(2,5-dimethylphenyl)-3-(2-ethoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110595415
1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588130
3-(3,4-dimethylphenyl)-4-(2-ethoxyanilino)-1-(2-ethoxyphenyl)pyrrole-2,5-dione
CID 110589335
3-(2-ethoxyanilino)-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110585973
3-(2-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110594070

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-(2-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(2-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110586684) is 1-(3,5-dimethylphenyl)-3-(2-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(2-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(2-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione is CCOc1ccccc1NC1=C(c2ccc(F)cc2)C(=O)N(c2cc(C)cc(C)c2)C1=O.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(2-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is BOUIQRXNMOUWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O3/c1-4-32-22-8-6-5-7-21(22)28-24-23(18-9-11-19(27)12-10-18)25(30)29(26(24)31)20-14-16(2)13-17(3)15-20/h5-15,28H,4H2,1-3H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-(2-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
1-(3,5-dimethylphenyl)-3-(2-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 430.48 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-(2-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110586684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).