1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione

C26H22ClFN2O3 — CID 110586722

IUPAC1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
SMILESCCCOc1cccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3cccc(Cl)c3C)C2=O)c1
InChIInChI=1S/C26H22ClFN2O3/c1-3-14-33-20-7-4-6-19(15-20)29-24-23(17-10-12-18(28)13-11-17)25(31)30(26(24)32)22-9-5-8-21(27)16(22)2/h4-13,15,29H,3,14H2,1-2H3
InChIKeyDVUHXDVNCZGFJW-UHFFFAOYSA-N
MW464.92 g/mol
LogP5.97
Rot. Bonds7

About 1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione

1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione (PubChem CID 110586722) has the molecular formula C26H22ClFN2O3 and a molecular weight of 464.92 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
PubChem CID110586722
Molecular FormulaC26H22ClFN2O3
Molecular Weight464.92 g/mol
Exact Mass464.13
IUPAC Name1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
SMILESCCCOc1cccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3cccc(Cl)c3C)C2=O)c1
InChIInChI=1S/C26H22ClFN2O3/c1-3-14-33-20-7-4-6-19(15-20)29-24-23(17-10-12-18(28)13-11-17)25(31)30(26(24)32)22-9-5-8-21(27)16(22)2/h4-13,15,29H,3,14H2,1-2H3
InChIKeyDVUHXDVNCZGFJW-UHFFFAOYSA-N
XLogP5.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.92
LogP ≤ 55.97
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

1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110586975
1-(3-chloro-2-methylphenyl)-3-(3-fluoroanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586729
3-(4-chlorophenyl)-1-(2-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110599728
1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110593462
1-(2-methylphenyl)-3-phenyl-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110596058
1-(3-chloro-2-methylphenyl)-3-(4-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586736
3-(4-chlorophenyl)-1-(3-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110599632
3-(4-chlorophenyl)-1-(2,3-dimethylphenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione
CID 110599850
1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110586021
3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110587240
1-(2-chlorophenyl)-3-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110588490
1-(2,4-dimethylphenyl)-3-(3-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587370

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione (CID 110586722) is 1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione is CCCOc1cccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3cccc(Cl)c3C)C2=O)c1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione?
The InChIKey is DVUHXDVNCZGFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN2O3/c1-3-14-33-20-7-4-6-19(15-20)29-24-23(17-10-12-18(28)13-11-17)25(31)30(26(24)32)22-9-5-8-21(27)16(22)2/h4-13,15,29H,3,14H2,1-2H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione?
1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione has a molecular weight of 464.92 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110586722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).