[2,4-dibromo-6-(4,5-diphenylimidazole-1-carbonyl)phenyl] acetate

C24H16Br2N2O3 — CID 5208863

IUPAC[2,4-dibromo-6-(4,5-diphenylimidazole-1-carbonyl)phenyl] acetate
SMILESCC(=O)Oc1c(Br)cc(Br)cc1C(=O)n1cnc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C24H16Br2N2O3/c1-15(29)31-23-19(12-18(25)13-20(23)26)24(30)28-14-27-21(16-8-4-2-5-9-16)22(28)17-10-6-3-7-11-17/h2-14H,1H3
InChIKeyPTJGGXMPGUKRDO-UHFFFAOYSA-N
MW540.21 g/mol
LogP6.36
Rot. Bonds4

About [2,4-dibromo-6-(4,5-diphenylimidazole-1-carbonyl)phenyl] acetate

[2,4-dibromo-6-(4,5-diphenylimidazole-1-carbonyl)phenyl] acetate (PubChem CID 5208863) has the molecular formula C24H16Br2N2O3 and a molecular weight of 540.21 g/mol. Its IUPAC name is [2,4-dibromo-6-(4,5-diphenylimidazole-1-carbonyl)phenyl] acetate.

Molecular Properties

Compound Name[2,4-dibromo-6-(4,5-diphenylimidazole-1-carbonyl)phenyl] acetate
PubChem CID5208863
Molecular FormulaC24H16Br2N2O3
Molecular Weight540.21 g/mol
Exact Mass537.95
IUPAC Name[2,4-dibromo-6-(4,5-diphenylimidazole-1-carbonyl)phenyl] acetate
SMILESCC(=O)Oc1c(Br)cc(Br)cc1C(=O)n1cnc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C24H16Br2N2O3/c1-15(29)31-23-19(12-18(25)13-20(23)26)24(30)28-14-27-21(16-8-4-2-5-9-16)22(28)17-10-6-3-7-11-17/h2-14H,1H3
InChIKeyPTJGGXMPGUKRDO-UHFFFAOYSA-N
XLogP6.36
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.21
LogP ≤ 56.36
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 [2,4-dibromo-6-(4,5-diphenylimidazole-1-carbonyl)phenyl] acetate?
The IUPAC name of [2,4-dibromo-6-(4,5-diphenylimidazole-1-carbonyl)phenyl] acetate (CID 5208863) is [2,4-dibromo-6-(4,5-diphenylimidazole-1-carbonyl)phenyl] acetate.
What is the SMILES notation for [2,4-dibromo-6-(4,5-diphenylimidazole-1-carbonyl)phenyl] acetate?
The canonical SMILES for [2,4-dibromo-6-(4,5-diphenylimidazole-1-carbonyl)phenyl] acetate is CC(=O)Oc1c(Br)cc(Br)cc1C(=O)n1cnc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of [2,4-dibromo-6-(4,5-diphenylimidazole-1-carbonyl)phenyl] acetate?
The InChIKey is PTJGGXMPGUKRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Br2N2O3/c1-15(29)31-23-19(12-18(25)13-20(23)26)24(30)28-14-27-21(16-8-4-2-5-9-16)22(28)17-10-6-3-7-11-17/h2-14H,1H3.
What are the key properties of [2,4-dibromo-6-(4,5-diphenylimidazole-1-carbonyl)phenyl] acetate?
[2,4-dibromo-6-(4,5-diphenylimidazole-1-carbonyl)phenyl] acetate has a molecular weight of 540.21 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-(4,5-diphenylimidazole-1-carbonyl)phenyl] acetate is sourced from PubChem (CID 5208863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).