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

C33H28F2N2O2 — CID 4655806

IUPAC[2-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate
SMILESCC(C)(C)c1ccc(Cn2c(C=C(OC(=O)c3ccc(F)cc3)c3ccc(F)cc3)nc3ccccc32)cc1
InChIInChI=1S/C33H28F2N2O2/c1-33(2,3)25-14-8-22(9-15-25)21-37-29-7-5-4-6-28(29)36-31(37)20-30(23-10-16-26(34)17-11-23)39-32(38)24-12-18-27(35)19-13-24/h4-20H,21H2,1-3H3
InChIKeySVERRLXFFTWXSD-UHFFFAOYSA-N
MW522.60 g/mol
LogP8.02
Rot. Bonds6

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

[2-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate (PubChem CID 4655806) has the molecular formula C33H28F2N2O2 and a molecular weight of 522.60 g/mol. Its IUPAC name is [2-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate
PubChem CID4655806
Molecular FormulaC33H28F2N2O2
Molecular Weight522.60 g/mol
Exact Mass522.21
IUPAC Name[2-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate
SMILESCC(C)(C)c1ccc(Cn2c(C=C(OC(=O)c3ccc(F)cc3)c3ccc(F)cc3)nc3ccccc32)cc1
InChIInChI=1S/C33H28F2N2O2/c1-33(2,3)25-14-8-22(9-15-25)21-37-29-7-5-4-6-28(29)36-31(37)20-30(23-10-16-26(34)17-11-23)39-32(38)24-12-18-27(35)19-13-24/h4-20H,21H2,1-3H3
InChIKeySVERRLXFFTWXSD-UHFFFAOYSA-N
XLogP8.02
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 58.02
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-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate
CID 2853751
[(Z)-2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate
CID 6509269
[(E)-2-(1-ethylbenzimidazol-2-yl)-1-phenylethenyl] benzoate
CID 5334924
[2-[1-[2-(4-bromophenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate
CID 3124411
[1-(4-methylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 4-methylbenzoate
CID 2850028
[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-chlorophenyl)ethenyl] 2-chlorobenzoate
CID 4872516
[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-chloro-N-[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009491
N-[1-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]ethyl]acetamide
CID 16968118
1-(4-tert-butylphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butan-1-one
CID 19800499
4-fluoro-N-[(1S)-1-(1-prop-2-enylbenzimidazol-2-yl)ethyl]benzamide
CID 751224

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate?
The IUPAC name of [2-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate (CID 4655806) is [2-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate.
What is the SMILES notation for [2-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate?
The canonical SMILES for [2-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate is CC(C)(C)c1ccc(Cn2c(C=C(OC(=O)c3ccc(F)cc3)c3ccc(F)cc3)nc3ccccc32)cc1.
What is the InChIKey of [2-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate?
The InChIKey is SVERRLXFFTWXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N2O2/c1-33(2,3)25-14-8-22(9-15-25)21-37-29-7-5-4-6-28(29)36-31(37)20-30(23-10-16-26(34)17-11-23)39-32(38)24-12-18-27(35)19-13-24/h4-20H,21H2,1-3H3.
What are the key properties of [2-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate?
[2-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate has a molecular weight of 522.60 g/mol, XLogP of 8.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate is sourced from PubChem (CID 4655806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).