2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]isoindole-1,3-dione

C25H19Cl2N3O2 — CID 11846519

IUPAC2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]isoindole-1,3-dione
SMILESCc1ccc(Cn2c(CCN3C(=O)c4ccccc4C3=O)nc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C25H19Cl2N3O2/c1-15-6-8-16(9-7-15)14-30-22-13-20(27)19(26)12-21(22)28-23(30)10-11-29-24(31)17-4-2-3-5-18(17)25(29)32/h2-9,12-13H,10-11,14H2,1H3
InChIKeyDLZIDADBBLGRPT-UHFFFAOYSA-N
MW464.35 g/mol
LogP5.54
Rot. Bonds5

About 2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]isoindole-1,3-dione

2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]isoindole-1,3-dione (PubChem CID 11846519) has the molecular formula C25H19Cl2N3O2 and a molecular weight of 464.35 g/mol. Its IUPAC name is 2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]isoindole-1,3-dione
PubChem CID11846519
Molecular FormulaC25H19Cl2N3O2
Molecular Weight464.35 g/mol
Exact Mass463.09
IUPAC Name2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]isoindole-1,3-dione
SMILESCc1ccc(Cn2c(CCN3C(=O)c4ccccc4C3=O)nc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C25H19Cl2N3O2/c1-15-6-8-16(9-7-15)14-30-22-13-20(27)19(26)12-21(22)28-23(30)10-11-29-24(31)17-4-2-3-5-18(17)25(29)32/h2-9,12-13H,10-11,14H2,1H3
InChIKeyDLZIDADBBLGRPT-UHFFFAOYSA-N
XLogP5.54
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.35
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]isoindole-1,3-dione (CID 11846519) is 2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]isoindole-1,3-dione is Cc1ccc(Cn2c(CCN3C(=O)c4ccccc4C3=O)nc3cc(Cl)c(Cl)cc32)cc1.
What is the InChIKey of 2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]isoindole-1,3-dione?
The InChIKey is DLZIDADBBLGRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O2/c1-15-6-8-16(9-7-15)14-30-22-13-20(27)19(26)12-21(22)28-23(30)10-11-29-24(31)17-4-2-3-5-18(17)25(29)32/h2-9,12-13H,10-11,14H2,1H3.
What are the key properties of 2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]isoindole-1,3-dione?
2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]isoindole-1,3-dione has a molecular weight of 464.35 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 11846519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).