ethyl 2-[4-(5-bromobenzimidazol-1-yl)phenyl]acetate

C17H15BrN2O2 — CID 67021635

IUPACethyl 2-[4-(5-bromobenzimidazol-1-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-n2cnc3cc(Br)ccc32)cc1
InChIInChI=1S/C17H15BrN2O2/c1-2-22-17(21)9-12-3-6-14(7-4-12)20-11-19-15-10-13(18)5-8-16(15)20/h3-8,10-11H,2,9H2,1H3
InChIKeyXVWQXOKEUZLSON-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.89
Rot. Bonds4

About ethyl 2-[4-(5-bromobenzimidazol-1-yl)phenyl]acetate

ethyl 2-[4-(5-bromobenzimidazol-1-yl)phenyl]acetate (PubChem CID 67021635) has the molecular formula C17H15BrN2O2 and a molecular weight of 359.22 g/mol. Its IUPAC name is ethyl 2-[4-(5-bromobenzimidazol-1-yl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(5-bromobenzimidazol-1-yl)phenyl]acetate
PubChem CID67021635
Molecular FormulaC17H15BrN2O2
Molecular Weight359.22 g/mol
Exact Mass358.03
IUPAC Nameethyl 2-[4-(5-bromobenzimidazol-1-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-n2cnc3cc(Br)ccc32)cc1
InChIInChI=1S/C17H15BrN2O2/c1-2-22-17(21)9-12-3-6-14(7-4-12)20-11-19-15-10-13(18)5-8-16(15)20/h3-8,10-11H,2,9H2,1H3
InChIKeyXVWQXOKEUZLSON-UHFFFAOYSA-N
XLogP3.89
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(5-bromobenzimidazol-1-yl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(5-bromobenzimidazol-1-yl)phenyl]acetate (CID 67021635) is ethyl 2-[4-(5-bromobenzimidazol-1-yl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(5-bromobenzimidazol-1-yl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(5-bromobenzimidazol-1-yl)phenyl]acetate is CCOC(=O)Cc1ccc(-n2cnc3cc(Br)ccc32)cc1.
What is the InChIKey of ethyl 2-[4-(5-bromobenzimidazol-1-yl)phenyl]acetate?
The InChIKey is XVWQXOKEUZLSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O2/c1-2-22-17(21)9-12-3-6-14(7-4-12)20-11-19-15-10-13(18)5-8-16(15)20/h3-8,10-11H,2,9H2,1H3.
What are the key properties of ethyl 2-[4-(5-bromobenzimidazol-1-yl)phenyl]acetate?
ethyl 2-[4-(5-bromobenzimidazol-1-yl)phenyl]acetate has a molecular weight of 359.22 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(5-bromobenzimidazol-1-yl)phenyl]acetate is sourced from PubChem (CID 67021635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).