[4-(1-benzylbenzimidazol-2-yl)phenyl] 4-bromobenzoate

C27H19BrN2O2 — CID 110494106

IUPAC[4-(1-benzylbenzimidazol-2-yl)phenyl] 4-bromobenzoate
SMILESO=C(Oc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C27H19BrN2O2/c28-22-14-10-21(11-15-22)27(31)32-23-16-12-20(13-17-23)26-29-24-8-4-5-9-25(24)30(26)18-19-6-2-1-3-7-19/h1-17H,18H2
InChIKeyDGZMHOCEQIXFSS-UHFFFAOYSA-N
MW483.37 g/mol
LogP6.73
Rot. Bonds5

About [4-(1-benzylbenzimidazol-2-yl)phenyl] 4-bromobenzoate

[4-(1-benzylbenzimidazol-2-yl)phenyl] 4-bromobenzoate (PubChem CID 110494106) has the molecular formula C27H19BrN2O2 and a molecular weight of 483.37 g/mol. Its IUPAC name is [4-(1-benzylbenzimidazol-2-yl)phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-(1-benzylbenzimidazol-2-yl)phenyl] 4-bromobenzoate
PubChem CID110494106
Molecular FormulaC27H19BrN2O2
Molecular Weight483.37 g/mol
Exact Mass482.06
IUPAC Name[4-(1-benzylbenzimidazol-2-yl)phenyl] 4-bromobenzoate
SMILESO=C(Oc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C27H19BrN2O2/c28-22-14-10-21(11-15-22)27(31)32-23-16-12-20(13-17-23)26-29-24-8-4-5-9-25(24)30(26)18-19-6-2-1-3-7-19/h1-17H,18H2
InChIKeyDGZMHOCEQIXFSS-UHFFFAOYSA-N
XLogP6.73
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.37
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-benzylbenzimidazol-2-yl)phenyl] prop-2-enoate
CID 90644534
[4-(1-benzylbenzimidazol-2-yl)phenyl] N-phenylcarbamate
CID 110494131
[4-(1-benzylbenzimidazol-2-yl)phenyl] 2-(4-methoxyphenyl)acetate
CID 110494122
tert-butyl [4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzimidazol-1-yl]methyl]phenyl] carbonate
CID 71507572
2-(4-bromophenyl)-1-[(3-bromophenyl)methyl]benzimidazole
CID 17001152
(2R)-2-[4-[4-(1-benzylbenzimidazol-2-yl)phenyl]phenoxy]-3-phenylpropanoic acid
CID 10697392
[4-(1-benzylbenzimidazol-2-yl)phenyl]methanol
CID 90040837
2-(4-bromophenyl)-1-[(3-methylphenyl)methyl]benzimidazole
CID 17001142
N-benzyl-2-[2-(4-bromophenyl)benzimidazol-1-yl]acetamide
CID 17033248
1-benzyl-2-(4-fluorophenyl)benzimidazole
CID 19243195
1-[(3-bromophenyl)methyl]-2-phenylbenzimidazole
CID 17000494
2-(3-bromophenyl)-1-[(4-bromophenyl)methyl]benzimidazole
CID 17001838

Frequently Asked Questions

What is the IUPAC name of [4-(1-benzylbenzimidazol-2-yl)phenyl] 4-bromobenzoate?
The IUPAC name of [4-(1-benzylbenzimidazol-2-yl)phenyl] 4-bromobenzoate (CID 110494106) is [4-(1-benzylbenzimidazol-2-yl)phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-(1-benzylbenzimidazol-2-yl)phenyl] 4-bromobenzoate?
The canonical SMILES for [4-(1-benzylbenzimidazol-2-yl)phenyl] 4-bromobenzoate is O=C(Oc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1)c1ccc(Br)cc1.
What is the InChIKey of [4-(1-benzylbenzimidazol-2-yl)phenyl] 4-bromobenzoate?
The InChIKey is DGZMHOCEQIXFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrN2O2/c28-22-14-10-21(11-15-22)27(31)32-23-16-12-20(13-17-23)26-29-24-8-4-5-9-25(24)30(26)18-19-6-2-1-3-7-19/h1-17H,18H2.
What are the key properties of [4-(1-benzylbenzimidazol-2-yl)phenyl] 4-bromobenzoate?
[4-(1-benzylbenzimidazol-2-yl)phenyl] 4-bromobenzoate has a molecular weight of 483.37 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzylbenzimidazol-2-yl)phenyl] 4-bromobenzoate is sourced from PubChem (CID 110494106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).