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

C25H20ClFN2O4 — CID 110598264

IUPAC1-(3-chloro-4-fluorophenyl)-3-(3-ethoxyanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1cccc(NC2=C(c3ccccc3OC)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)c1
InChIInChI=1S/C25H20ClFN2O4/c1-3-33-17-8-6-7-15(13-17)28-23-22(18-9-4-5-10-21(18)32-2)24(30)29(25(23)31)16-11-12-20(27)19(26)14-16/h4-14,28H,3H2,1-2H3
InChIKeyMRXKQWOJHSBESF-UHFFFAOYSA-N
MW466.90 g/mol
LogP5.28
Rot. Bonds7

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

1-(3-chloro-4-fluorophenyl)-3-(3-ethoxyanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110598264) has the molecular formula C25H20ClFN2O4 and a molecular weight of 466.90 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(3-ethoxyanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(3-ethoxyanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110598264
Molecular FormulaC25H20ClFN2O4
Molecular Weight466.90 g/mol
Exact Mass466.11
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(3-ethoxyanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1cccc(NC2=C(c3ccccc3OC)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)c1
InChIInChI=1S/C25H20ClFN2O4/c1-3-33-17-8-6-7-15(13-17)28-23-22(18-9-4-5-10-21(18)32-2)24(30)29(25(23)31)16-11-12-20(27)19(26)14-16/h4-14,28H,3H2,1-2H3
InChIKeyMRXKQWOJHSBESF-UHFFFAOYSA-N
XLogP5.28
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.90
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-(2-methoxyphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110598305
1-(3-chloro-4-fluorophenyl)-3-(4-ethylanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598272
3-(2-methoxyphenyl)-1-(4-methylphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110598397
1-(4-chlorophenyl)-3-(2-ethoxyanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598314
3-(3-ethoxyanilino)-1-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110597807
3-(3-chloro-4-methoxyanilino)-1-(4-chlorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598315
1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598454
1-(3,4-difluorophenyl)-3-(4-fluoroanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598600
1-(2,4-difluorophenyl)-3-(2-methoxyphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110598614
1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567109
3-anilino-4-(4-chlorophenyl)-1-(3-ethoxyphenyl)pyrrole-2,5-dione
CID 110599011
1-(3-chlorophenyl)-3-(3,4-dimethylphenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione
CID 110589594

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(3-ethoxyanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(3-ethoxyanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110598264) is 1-(3-chloro-4-fluorophenyl)-3-(3-ethoxyanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(3-ethoxyanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(3-ethoxyanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione is CCOc1cccc(NC2=C(c3ccccc3OC)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(3-ethoxyanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is MRXKQWOJHSBESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O4/c1-3-33-17-8-6-7-15(13-17)28-23-22(18-9-4-5-10-21(18)32-2)24(30)29(25(23)31)16-11-12-20(27)19(26)14-16/h4-14,28H,3H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(3-ethoxyanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
1-(3-chloro-4-fluorophenyl)-3-(3-ethoxyanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 466.90 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(3-ethoxyanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110598264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).