[2-(2-benzylbenzimidazole-1-carbonyl)-4,6-dibromophenyl] acetate

C23H16Br2N2O3 — CID 5229563

IUPAC[2-(2-benzylbenzimidazole-1-carbonyl)-4,6-dibromophenyl] acetate
SMILESCC(=O)Oc1c(Br)cc(Br)cc1C(=O)n1c(Cc2ccccc2)nc2ccccc21
InChIInChI=1S/C23H16Br2N2O3/c1-14(28)30-22-17(12-16(24)13-18(22)25)23(29)27-20-10-6-5-9-19(20)26-21(27)11-15-7-3-2-4-8-15/h2-10,12-13H,11H2,1H3
InChIKeyVYIGGJNQKKEPCE-UHFFFAOYSA-N
MW528.20 g/mol
LogP5.77
Rot. Bonds4

About [2-(2-benzylbenzimidazole-1-carbonyl)-4,6-dibromophenyl] acetate

[2-(2-benzylbenzimidazole-1-carbonyl)-4,6-dibromophenyl] acetate (PubChem CID 5229563) has the molecular formula C23H16Br2N2O3 and a molecular weight of 528.20 g/mol. Its IUPAC name is [2-(2-benzylbenzimidazole-1-carbonyl)-4,6-dibromophenyl] acetate.

Molecular Properties

Compound Name[2-(2-benzylbenzimidazole-1-carbonyl)-4,6-dibromophenyl] acetate
PubChem CID5229563
Molecular FormulaC23H16Br2N2O3
Molecular Weight528.20 g/mol
Exact Mass525.95
IUPAC Name[2-(2-benzylbenzimidazole-1-carbonyl)-4,6-dibromophenyl] acetate
SMILESCC(=O)Oc1c(Br)cc(Br)cc1C(=O)n1c(Cc2ccccc2)nc2ccccc21
InChIInChI=1S/C23H16Br2N2O3/c1-14(28)30-22-17(12-16(24)13-18(22)25)23(29)27-20-10-6-5-9-19(20)26-21(27)11-15-7-3-2-4-8-15/h2-10,12-13H,11H2,1H3
InChIKeyVYIGGJNQKKEPCE-UHFFFAOYSA-N
XLogP5.77
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.20
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylbenzimidazole-1-carbonyl)-4,6-dibromophenyl] acetate?
The IUPAC name of [2-(2-benzylbenzimidazole-1-carbonyl)-4,6-dibromophenyl] acetate (CID 5229563) is [2-(2-benzylbenzimidazole-1-carbonyl)-4,6-dibromophenyl] acetate.
What is the SMILES notation for [2-(2-benzylbenzimidazole-1-carbonyl)-4,6-dibromophenyl] acetate?
The canonical SMILES for [2-(2-benzylbenzimidazole-1-carbonyl)-4,6-dibromophenyl] acetate is CC(=O)Oc1c(Br)cc(Br)cc1C(=O)n1c(Cc2ccccc2)nc2ccccc21.
What is the InChIKey of [2-(2-benzylbenzimidazole-1-carbonyl)-4,6-dibromophenyl] acetate?
The InChIKey is VYIGGJNQKKEPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Br2N2O3/c1-14(28)30-22-17(12-16(24)13-18(22)25)23(29)27-20-10-6-5-9-19(20)26-21(27)11-15-7-3-2-4-8-15/h2-10,12-13H,11H2,1H3.
What are the key properties of [2-(2-benzylbenzimidazole-1-carbonyl)-4,6-dibromophenyl] acetate?
[2-(2-benzylbenzimidazole-1-carbonyl)-4,6-dibromophenyl] acetate has a molecular weight of 528.20 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzylbenzimidazole-1-carbonyl)-4,6-dibromophenyl] acetate is sourced from PubChem (CID 5229563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).