[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate

C29H19BrF2N2O2 — CID 2853751

IUPAC[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate
SMILESO=C(OC(=Cc1nc2ccccc2n1Cc1ccc(Br)cc1)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C29H19BrF2N2O2/c30-22-11-5-19(6-12-22)18-34-26-4-2-1-3-25(26)33-28(34)17-27(20-7-13-23(31)14-8-20)36-29(35)21-9-15-24(32)16-10-21/h1-17H,18H2
InChIKeyCXUCFAOFSWWMAB-UHFFFAOYSA-N
MW545.38 g/mol
LogP7.48
Rot. Bonds6

About [2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate

[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate (PubChem CID 2853751) has the molecular formula C29H19BrF2N2O2 and a molecular weight of 545.38 g/mol. Its IUPAC name is [2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate
PubChem CID2853751
Molecular FormulaC29H19BrF2N2O2
Molecular Weight545.38 g/mol
Exact Mass544.06
IUPAC Name[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate
SMILESO=C(OC(=Cc1nc2ccccc2n1Cc1ccc(Br)cc1)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C29H19BrF2N2O2/c30-22-11-5-19(6-12-22)18-34-26-4-2-1-3-25(26)33-28(34)17-27(20-7-13-23(31)14-8-20)36-29(35)21-9-15-24(32)16-10-21/h1-17H,18H2
InChIKeyCXUCFAOFSWWMAB-UHFFFAOYSA-N
XLogP7.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.38
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate
CID 4655806
[2-[1-[2-(4-bromophenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate
CID 3124411
[(Z)-2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate
CID 6509269
[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-chlorophenyl)ethenyl] 2-chlorobenzoate
CID 4872516
[(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
(2-chlorophenyl) 3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-2-(2-chlorophenyl)prop-2-enoate
CID 3113093
[2-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-phenylethenyl] benzoate
CID 3124408
1-[(4-fluorophenyl)methyl]-2-[(E)-2-phenylethenyl]benzimidazole
CID 5293113
[4-(1-benzylbenzimidazol-2-yl)phenyl] 4-bromobenzoate
CID 110494106
N-[1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16969973
(E)-3-(3-bromophenyl)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]prop-2-en-1-one
CID 175678303

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate?
The IUPAC name of [2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate (CID 2853751) is [2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate.
What is the SMILES notation for [2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate?
The canonical SMILES for [2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate is O=C(OC(=Cc1nc2ccccc2n1Cc1ccc(Br)cc1)c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of [2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate?
The InChIKey is CXUCFAOFSWWMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19BrF2N2O2/c30-22-11-5-19(6-12-22)18-34-26-4-2-1-3-25(26)33-28(34)17-27(20-7-13-23(31)14-8-20)36-29(35)21-9-15-24(32)16-10-21/h1-17H,18H2.
What are the key properties of [2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate?
[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate has a molecular weight of 545.38 g/mol, XLogP of 7.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate is sourced from PubChem (CID 2853751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).