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

C26H19Cl2N3O3 — CID 141108175

IUPAC2-[3-[5,6-dichloro-1-(2-methylbenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione
SMILESCc1ccccc1C(=O)n1c(CCCN2C(=O)c3ccccc3C2=O)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C26H19Cl2N3O3/c1-15-7-2-3-8-16(15)26(34)31-22-14-20(28)19(27)13-21(22)29-23(31)11-6-12-30-24(32)17-9-4-5-10-18(17)25(30)33/h2-5,7-10,13-14H,6,11-12H2,1H3
InChIKeyRTYQHSOUIYYUMI-UHFFFAOYSA-N
MW492.36 g/mol
LogP5.57
Rot. Bonds5

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

2-[3-[5,6-dichloro-1-(2-methylbenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione (PubChem CID 141108175) has the molecular formula C26H19Cl2N3O3 and a molecular weight of 492.36 g/mol. Its IUPAC name is 2-[3-[5,6-dichloro-1-(2-methylbenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[5,6-dichloro-1-(2-methylbenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione
PubChem CID141108175
Molecular FormulaC26H19Cl2N3O3
Molecular Weight492.36 g/mol
Exact Mass491.08
IUPAC Name2-[3-[5,6-dichloro-1-(2-methylbenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione
SMILESCc1ccccc1C(=O)n1c(CCCN2C(=O)c3ccccc3C2=O)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C26H19Cl2N3O3/c1-15-7-2-3-8-16(15)26(34)31-22-14-20(28)19(27)13-21(22)29-23(31)11-6-12-30-24(32)17-9-4-5-10-18(17)25(30)33/h2-5,7-10,13-14H,6,11-12H2,1H3
InChIKeyRTYQHSOUIYYUMI-UHFFFAOYSA-N
XLogP5.57
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.36
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3-[5,6-dichloro-1-(2-methylbenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[5,6-dichloro-1-(2-methylbenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione (CID 141108175) is 2-[3-[5,6-dichloro-1-(2-methylbenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[5,6-dichloro-1-(2-methylbenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[5,6-dichloro-1-(2-methylbenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione is Cc1ccccc1C(=O)n1c(CCCN2C(=O)c3ccccc3C2=O)nc2cc(Cl)c(Cl)cc21.
What is the InChIKey of 2-[3-[5,6-dichloro-1-(2-methylbenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione?
The InChIKey is RTYQHSOUIYYUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2N3O3/c1-15-7-2-3-8-16(15)26(34)31-22-14-20(28)19(27)13-21(22)29-23(31)11-6-12-30-24(32)17-9-4-5-10-18(17)25(30)33/h2-5,7-10,13-14H,6,11-12H2,1H3.
What are the key properties of 2-[3-[5,6-dichloro-1-(2-methylbenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione?
2-[3-[5,6-dichloro-1-(2-methylbenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione has a molecular weight of 492.36 g/mol, XLogP of 5.57, 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-(2-methylbenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 141108175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).