[2-[1-[2-(4-bromophenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate

C30H21BrF2N2O3 — CID 3124411

IUPAC[2-[1-[2-(4-bromophenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate
SMILESO=C(OC(=Cc1nc2ccccc2n1CCOc1ccc(Br)cc1)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C30H21BrF2N2O3/c31-22-9-15-25(16-10-22)37-18-17-35-27-4-2-1-3-26(27)34-29(35)19-28(20-5-11-23(32)12-6-20)38-30(36)21-7-13-24(33)14-8-21/h1-16,19H,17-18H2
InChIKeyORELROXGZJPNQW-UHFFFAOYSA-N
MW575.41 g/mol
LogP7.51
Rot. Bonds8

About [2-[1-[2-(4-bromophenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate

[2-[1-[2-(4-bromophenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate (PubChem CID 3124411) has the molecular formula C30H21BrF2N2O3 and a molecular weight of 575.41 g/mol. Its IUPAC name is [2-[1-[2-(4-bromophenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-[1-[2-(4-bromophenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate
PubChem CID3124411
Molecular FormulaC30H21BrF2N2O3
Molecular Weight575.41 g/mol
Exact Mass574.07
IUPAC Name[2-[1-[2-(4-bromophenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate
SMILESO=C(OC(=Cc1nc2ccccc2n1CCOc1ccc(Br)cc1)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C30H21BrF2N2O3/c31-22-9-15-25(16-10-22)37-18-17-35-27-4-2-1-3-26(27)34-29(35)19-28(20-5-11-23(32)12-6-20)38-30(36)21-7-13-24(33)14-8-21/h1-16,19H,17-18H2
InChIKeyORELROXGZJPNQW-UHFFFAOYSA-N
XLogP7.51
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.41
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate
CID 2853751
[2-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-phenylethenyl] benzoate
CID 3124408
[(Z)-2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate
CID 6509269
[2-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate
CID 4655806
[(E)-2-(1-ethylbenzimidazol-2-yl)-1-phenylethenyl] benzoate
CID 5334924
[1-(4-methylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 4-methylbenzoate
CID 2850028
[(E)-2-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-(2-fluorophenyl)ethenyl] 2-fluorobenzoate
CID 6175325
1-[2-(4-fluorophenoxy)ethyl]quinoxalin-2-one
CID 2525579
4-bromo-N-[1-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009369
[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-chlorophenyl)ethenyl] 2-chlorobenzoate
CID 4872516
4-bromo-N-[2-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977496
2-(4-bromophenyl)-1-[2-(4-ethylphenoxy)ethyl]benzimidazole
CID 17001185

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-(4-bromophenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate?
The IUPAC name of [2-[1-[2-(4-bromophenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate (CID 3124411) is [2-[1-[2-(4-bromophenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate.
What is the SMILES notation for [2-[1-[2-(4-bromophenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate?
The canonical SMILES for [2-[1-[2-(4-bromophenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate is O=C(OC(=Cc1nc2ccccc2n1CCOc1ccc(Br)cc1)c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of [2-[1-[2-(4-bromophenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate?
The InChIKey is ORELROXGZJPNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21BrF2N2O3/c31-22-9-15-25(16-10-22)37-18-17-35-27-4-2-1-3-26(27)34-29(35)19-28(20-5-11-23(32)12-6-20)38-30(36)21-7-13-24(33)14-8-21/h1-16,19H,17-18H2.
What are the key properties of [2-[1-[2-(4-bromophenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate?
[2-[1-[2-(4-bromophenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate has a molecular weight of 575.41 g/mol, XLogP of 7.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-(4-bromophenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate is sourced from PubChem (CID 3124411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).