1-benzyl-3,4-bis(3-chloro-4-fluorophenyl)pyrrole-2,5-dione

C23H13Cl2F2NO2 — CID 139593935

IUPAC1-benzyl-3,4-bis(3-chloro-4-fluorophenyl)pyrrole-2,5-dione
SMILESO=C1C(c2ccc(F)c(Cl)c2)=C(c2ccc(F)c(Cl)c2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C23H13Cl2F2NO2/c24-16-10-14(6-8-18(16)26)20-21(15-7-9-19(27)17(25)11-15)23(30)28(22(20)29)12-13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyPCQYJLDIYMPRPU-UHFFFAOYSA-N
MW444.26 g/mol
LogP5.75
Rot. Bonds4

About 1-benzyl-3,4-bis(3-chloro-4-fluorophenyl)pyrrole-2,5-dione

1-benzyl-3,4-bis(3-chloro-4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 139593935) has the molecular formula C23H13Cl2F2NO2 and a molecular weight of 444.26 g/mol. Its IUPAC name is 1-benzyl-3,4-bis(3-chloro-4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3,4-bis(3-chloro-4-fluorophenyl)pyrrole-2,5-dione
PubChem CID139593935
Molecular FormulaC23H13Cl2F2NO2
Molecular Weight444.26 g/mol
Exact Mass443.03
IUPAC Name1-benzyl-3,4-bis(3-chloro-4-fluorophenyl)pyrrole-2,5-dione
SMILESO=C1C(c2ccc(F)c(Cl)c2)=C(c2ccc(F)c(Cl)c2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C23H13Cl2F2NO2/c24-16-10-14(6-8-18(16)26)20-21(15-7-9-19(27)17(25)11-15)23(30)28(22(20)29)12-13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyPCQYJLDIYMPRPU-UHFFFAOYSA-N
XLogP5.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.26
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-3,4-diphenylpyrrole-2,5-dione
CID 141451883
3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]pyrrole-2,5-dione
CID 110569241
2-[(3-chloro-4-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione
CID 103042234
3-anilino-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110599440
1-benzyl-3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110569513
3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110570002
1-benzyl-3-benzylsulfanyl-4-(2,4-dichlorophenyl)pyrrole-2,5-dione
CID 110568071
1-benzyl-3-(5-chloro-2-methylanilino)-4-(4-chlorophenyl)pyrrole-2,5-dione
CID 110599221
2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylic acid
CID 23060617
1-benzyl-3-hydroxy-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110581977
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
3-anilino-1-benzyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110588824

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,4-bis(3-chloro-4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3,4-bis(3-chloro-4-fluorophenyl)pyrrole-2,5-dione (CID 139593935) is 1-benzyl-3,4-bis(3-chloro-4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3,4-bis(3-chloro-4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3,4-bis(3-chloro-4-fluorophenyl)pyrrole-2,5-dione is O=C1C(c2ccc(F)c(Cl)c2)=C(c2ccc(F)c(Cl)c2)C(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3,4-bis(3-chloro-4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is PCQYJLDIYMPRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl2F2NO2/c24-16-10-14(6-8-18(16)26)20-21(15-7-9-19(27)17(25)11-15)23(30)28(22(20)29)12-13-4-2-1-3-5-13/h1-11H,12H2.
What are the key properties of 1-benzyl-3,4-bis(3-chloro-4-fluorophenyl)pyrrole-2,5-dione?
1-benzyl-3,4-bis(3-chloro-4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 444.26 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,4-bis(3-chloro-4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 139593935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).