3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione

C25H20ClFN2O3 — CID 110588162

IUPAC3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Nc3cccc(Cl)c3C)C(=O)N(c3ccccc3F)C2=O)cc1
InChIInChI=1S/C25H20ClFN2O3/c1-3-32-17-13-11-16(12-14-17)22-23(28-20-9-6-7-18(26)15(20)2)25(31)29(24(22)30)21-10-5-4-8-19(21)27/h4-14,28H,3H2,1-2H3
InChIKeyVXJMAGOQRISGEF-UHFFFAOYSA-N
MW450.90 g/mol
LogP5.58
Rot. Bonds6

About 3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione

3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110588162) has the molecular formula C25H20ClFN2O3 and a molecular weight of 450.90 g/mol. Its IUPAC name is 3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione
PubChem CID110588162
Molecular FormulaC25H20ClFN2O3
Molecular Weight450.90 g/mol
Exact Mass450.11
IUPAC Name3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Nc3cccc(Cl)c3C)C(=O)N(c3ccccc3F)C2=O)cc1
InChIInChI=1S/C25H20ClFN2O3/c1-3-32-17-13-11-16(12-14-17)22-23(28-20-9-6-7-18(26)15(20)2)25(31)29(24(22)30)21-10-5-4-8-19(21)27/h4-14,28H,3H2,1-2H3
InChIKeyVXJMAGOQRISGEF-UHFFFAOYSA-N
XLogP5.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.90
LogP ≤ 55.58
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-(3-chloro-2-methylanilino)-1-(4-chlorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588286
3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110588321
N-[4-[4-(3-chloro-2-methylanilino)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596657
1-(3-chloro-2-methylphenyl)-3-(4-chlorophenyl)-4-(2-ethoxyanilino)pyrrole-2,5-dione
CID 110599704
1-(2-chlorophenyl)-3-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110588490
3-(4-chlorophenyl)-4-(2,3-dimethylanilino)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110599825
1-(4-chlorophenyl)-3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588294
3-(4-ethoxyanilino)-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585532
3-(3-ethoxyanilino)-1-(2-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110595199
1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588495
3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588461
3-(3-chloro-2-methylanilino)-1-(2,4-dimethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587137

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione (CID 110588162) is 3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione is CCOc1ccc(C2=C(Nc3cccc(Cl)c3C)C(=O)N(c3ccccc3F)C2=O)cc1.
What is the InChIKey of 3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is VXJMAGOQRISGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O3/c1-3-32-17-13-11-16(12-14-17)22-23(28-20-9-6-7-18(26)15(20)2)25(31)29(24(22)30)21-10-5-4-8-19(21)27/h4-14,28H,3H2,1-2H3.
What are the key properties of 3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione?
3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 450.90 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110588162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).