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

C24H18ClFN2O4 — CID 110585874

IUPAC3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1cccc(N2C(=O)C(Nc3ccc(OC)c(Cl)c3)=C(c3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C24H18ClFN2O4/c1-31-18-5-3-4-17(13-18)28-23(29)21(14-6-8-15(26)9-7-14)22(24(28)30)27-16-10-11-20(32-2)19(25)12-16/h3-13,27H,1-2H3
InChIKeyPDRLMFSCFBLZBP-UHFFFAOYSA-N
MW452.87 g/mol
LogP4.89
Rot. Bonds6

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

3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110585874) has the molecular formula C24H18ClFN2O4 and a molecular weight of 452.87 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110585874
Molecular FormulaC24H18ClFN2O4
Molecular Weight452.87 g/mol
Exact Mass452.09
IUPAC Name3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1cccc(N2C(=O)C(Nc3ccc(OC)c(Cl)c3)=C(c3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C24H18ClFN2O4/c1-31-18-5-3-4-17(13-18)28-23(29)21(14-6-8-15(26)9-7-14)22(24(28)30)27-16-10-11-20(32-2)19(25)12-16/h3-13,27H,1-2H3
InChIKeyPDRLMFSCFBLZBP-UHFFFAOYSA-N
XLogP4.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 54.89
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

3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110587120
3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110588522
3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110599644
1-(3-fluorophenyl)-3-(4-fluorophenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110586651
1-(3-chlorophenyl)-3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587083
3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-phenylpyrrole-2,5-dione
CID 110599882
3-(3-chloro-4-methoxyanilino)-1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593381
3-(3-chloro-4-methoxyanilino)-1-(2,4-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587530
1-(3-chloro-4-methoxyphenyl)-3-(4-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586770
1-(3-chloro-4-methoxyphenyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586763
3-(3-methoxyanilino)-1-(3-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600222
1-(3-fluorophenyl)-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594991

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione (CID 110585874) is 3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione is COc1cccc(N2C(=O)C(Nc3ccc(OC)c(Cl)c3)=C(c3ccc(F)cc3)C2=O)c1.
What is the InChIKey of 3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is PDRLMFSCFBLZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN2O4/c1-31-18-5-3-4-17(13-18)28-23(29)21(14-6-8-15(26)9-7-14)22(24(28)30)27-16-10-11-20(32-2)19(25)12-16/h3-13,27H,1-2H3.
What are the key properties of 3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione?
3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 452.87 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110585874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).