[4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenyl] acetate

C16H13BrN2O3 — CID 168554773

IUPAC[4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenyl] acetate
SMILESCOc1cc(-c2nc3ccccc3[nH]2)cc(Br)c1OC(C)=O
InChIInChI=1S/C16H13BrN2O3/c1-9(20)22-15-11(17)7-10(8-14(15)21-2)16-18-12-5-3-4-6-13(12)19-16/h3-8H,1-2H3,(H,18,19)
InChIKeyVPRDVTBCJKKCMV-UHFFFAOYSA-N
MW361.20 g/mol
LogP3.93
Rot. Bonds3

About [4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenyl] acetate

[4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenyl] acetate (PubChem CID 168554773) has the molecular formula C16H13BrN2O3 and a molecular weight of 361.20 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenyl] acetate
PubChem CID168554773
Molecular FormulaC16H13BrN2O3
Molecular Weight361.20 g/mol
Exact Mass360.01
IUPAC Name[4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenyl] acetate
SMILESCOc1cc(-c2nc3ccccc3[nH]2)cc(Br)c1OC(C)=O
InChIInChI=1S/C16H13BrN2O3/c1-9(20)22-15-11(17)7-10(8-14(15)21-2)16-18-12-5-3-4-6-13(12)19-16/h3-8H,1-2H3,(H,18,19)
InChIKeyVPRDVTBCJKKCMV-UHFFFAOYSA-N
XLogP3.93
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenoxy]acetate
CID 168555121
2-[4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenoxy]acetamide
CID 168555021
2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1H-benzimidazole
CID 19224134
2-(3-fluoro-4,5-dimethoxyphenyl)-1H-benzimidazole
CID 168555207
2-[2-bromo-6-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetic acid
CID 135402375
methyl 2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetate
CID 168555138
2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-1H-benzimidazole
CID 110535118
2-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 167970291
4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenol
CID 136663190
2-(3-bromo-5-chloro-4-ethoxyphenyl)-1H-benzimidazole
CID 168554522
2-(7-methoxy-1,3-benzodioxol-5-yl)-1H-benzimidazole
CID 146024410
2-(5-bromo-2-iodo-4-methoxyphenyl)-1H-benzimidazole
CID 168555811

Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenyl] acetate?
The IUPAC name of [4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenyl] acetate (CID 168554773) is [4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenyl] acetate.
What is the SMILES notation for [4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenyl] acetate?
The canonical SMILES for [4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenyl] acetate is COc1cc(-c2nc3ccccc3[nH]2)cc(Br)c1OC(C)=O.
What is the InChIKey of [4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenyl] acetate?
The InChIKey is VPRDVTBCJKKCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O3/c1-9(20)22-15-11(17)7-10(8-14(15)21-2)16-18-12-5-3-4-6-13(12)19-16/h3-8H,1-2H3,(H,18,19).
What are the key properties of [4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenyl] acetate?
[4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenyl] acetate has a molecular weight of 361.20 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenyl] acetate is sourced from PubChem (CID 168554773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).