ethyl 4-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]butanoate

C19H19BrN2O3 — CID 168554935

IUPACethyl 4-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(Br)cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C19H19BrN2O3/c1-2-24-18(23)8-5-11-25-17-10-9-13(20)12-14(17)19-21-15-6-3-4-7-16(15)22-19/h3-4,6-7,9-10,12H,2,5,8,11H2,1H3,(H,21,22)
InChIKeyVRDRQFPXUMVWIT-UHFFFAOYSA-N
MW403.28 g/mol
LogP4.71
Rot. Bonds7

About ethyl 4-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]butanoate

ethyl 4-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]butanoate (PubChem CID 168554935) has the molecular formula C19H19BrN2O3 and a molecular weight of 403.28 g/mol. Its IUPAC name is ethyl 4-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]butanoate
PubChem CID168554935
Molecular FormulaC19H19BrN2O3
Molecular Weight403.28 g/mol
Exact Mass402.06
IUPAC Nameethyl 4-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(Br)cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C19H19BrN2O3/c1-2-24-18(23)8-5-11-25-17-10-9-13(20)12-14(17)19-21-15-6-3-4-7-16(15)22-19/h3-4,6-7,9-10,12H,2,5,8,11H2,1H3,(H,21,22)
InChIKeyVRDRQFPXUMVWIT-UHFFFAOYSA-N
XLogP4.71
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]propanoate
CID 168554937
methyl 2-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]acetate
CID 168554534
2-(4-bromo-2-propoxyphenyl)-1H-benzimidazole
CID 168554331
ethyl 2-[4-(1H-benzimidazol-2-yl)-5-bromo-2-ethoxyphenoxy]acetate
CID 168555033
2-[2-butoxy-5-(4-methylphenyl)phenyl]-1H-benzimidazole
CID 168554882
ethyl 4-[4-bromo-2-(ethylamino)phenoxy]butanoate
CID 163273206
ethyl 4-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]butanoate
CID 168586430
2-[2-[5-[2-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole
CID 25255578
2-[5-chloro-2-(2-methoxyethoxy)phenyl]-1H-benzimidazole
CID 3329340
ethyl 4-(2-bromophenoxy)butanoate
CID 15070114
ethyl 4-[3-hydroxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanoate
CID 168550872
ethyl 6-(4-bromo-2-carbamothioylphenoxy)hexanoate
CID 83136096

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]butanoate?
The IUPAC name of ethyl 4-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]butanoate (CID 168554935) is ethyl 4-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]butanoate.
What is the SMILES notation for ethyl 4-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]butanoate?
The canonical SMILES for ethyl 4-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]butanoate is CCOC(=O)CCCOc1ccc(Br)cc1-c1nc2ccccc2[nH]1.
What is the InChIKey of ethyl 4-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]butanoate?
The InChIKey is VRDRQFPXUMVWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O3/c1-2-24-18(23)8-5-11-25-17-10-9-13(20)12-14(17)19-21-15-6-3-4-7-16(15)22-19/h3-4,6-7,9-10,12H,2,5,8,11H2,1H3,(H,21,22).
What are the key properties of ethyl 4-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]butanoate?
ethyl 4-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]butanoate has a molecular weight of 403.28 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]butanoate is sourced from PubChem (CID 168554935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).