2-[3-[5,6-dichloro-1-(4-fluorobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione

C25H16Cl2FN3O3 — CID 141108235

IUPAC2-[3-[5,6-dichloro-1-(4-fluorobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCc1nc2cc(Cl)c(Cl)cc2n1C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H16Cl2FN3O3/c26-18-12-20-21(13-19(18)27)31(23(32)14-7-9-15(28)10-8-14)22(29-20)6-3-11-30-24(33)16-4-1-2-5-17(16)25(30)34/h1-2,4-5,7-10,12-13H,3,6,11H2
InChIKeySHTACDBQHSWLQQ-UHFFFAOYSA-N
MW496.33 g/mol
LogP5.40
Rot. Bonds5

About 2-[3-[5,6-dichloro-1-(4-fluorobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione

2-[3-[5,6-dichloro-1-(4-fluorobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione (PubChem CID 141108235) has the molecular formula C25H16Cl2FN3O3 and a molecular weight of 496.33 g/mol. Its IUPAC name is 2-[3-[5,6-dichloro-1-(4-fluorobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[5,6-dichloro-1-(4-fluorobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione
PubChem CID141108235
Molecular FormulaC25H16Cl2FN3O3
Molecular Weight496.33 g/mol
Exact Mass495.06
IUPAC Name2-[3-[5,6-dichloro-1-(4-fluorobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCc1nc2cc(Cl)c(Cl)cc2n1C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H16Cl2FN3O3/c26-18-12-20-21(13-19(18)27)31(23(32)14-7-9-15(28)10-8-14)22(29-20)6-3-11-30-24(33)16-4-1-2-5-17(16)25(30)34/h1-2,4-5,7-10,12-13H,3,6,11H2
InChIKeySHTACDBQHSWLQQ-UHFFFAOYSA-N
XLogP5.40
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.33
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione
CID 141108335
2-[3-[5,6-dichloro-1-(2-methylbenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione
CID 141108175
2-[3-[5,6-dichloro-1-(2-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione
CID 141108171
3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate
CID 31981087
2-[2-[5,6-difluoro-1-(4-fluorophenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione
CID 141108184
2-[4-(2-chloro-4-fluorophenoxy)butyl]isoindole-1,3-dione
CID 112787288
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
N'-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-4-fluorobenzohydrazide
CID 2598564
2-(4-fluorobenzoyl)isoindole-1,3-dione
CID 3643646
[2-(4-fluorophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363316
2-[3-[4-(2-bromoacetyl)phenyl]propyl]isoindole-1,3-dione
CID 88955130
2-[3-(1H-benzimidazol-2-yl)propyl]-1,3-dioxoisoindole-5-carboxylate
CID 5122026

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5,6-dichloro-1-(4-fluorobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[5,6-dichloro-1-(4-fluorobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione (CID 141108235) is 2-[3-[5,6-dichloro-1-(4-fluorobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[5,6-dichloro-1-(4-fluorobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[5,6-dichloro-1-(4-fluorobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCc1nc2cc(Cl)c(Cl)cc2n1C(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[3-[5,6-dichloro-1-(4-fluorobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione?
The InChIKey is SHTACDBQHSWLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2FN3O3/c26-18-12-20-21(13-19(18)27)31(23(32)14-7-9-15(28)10-8-14)22(29-20)6-3-11-30-24(33)16-4-1-2-5-17(16)25(30)34/h1-2,4-5,7-10,12-13H,3,6,11H2.
What are the key properties of 2-[3-[5,6-dichloro-1-(4-fluorobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione?
2-[3-[5,6-dichloro-1-(4-fluorobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione has a molecular weight of 496.33 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5,6-dichloro-1-(4-fluorobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 141108235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).