[(E)-2-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-(2-fluorophenyl)ethenyl] 2-fluorobenzoate

C30H21ClF2N2O3 — CID 6175325

IUPAC[(E)-2-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-(2-fluorophenyl)ethenyl] 2-fluorobenzoate
SMILESO=C(O/C(=C/c1nc2ccccc2n1CCOc1ccccc1Cl)c1ccccc1F)c1ccccc1F
InChIInChI=1S/C30H21ClF2N2O3/c31-22-11-3-8-16-27(22)37-18-17-35-26-15-7-6-14-25(26)34-29(35)19-28(20-9-1-4-12-23(20)32)38-30(36)21-10-2-5-13-24(21)33/h1-16,19H,17-18H2/b28-19+
InChIKeyMSIMOOAPYZRPOO-TURZUDJPSA-N
MW530.96 g/mol
LogP7.40
Rot. Bonds8

About [(E)-2-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-(2-fluorophenyl)ethenyl] 2-fluorobenzoate

[(E)-2-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-(2-fluorophenyl)ethenyl] 2-fluorobenzoate (PubChem CID 6175325) has the molecular formula C30H21ClF2N2O3 and a molecular weight of 530.96 g/mol. Its IUPAC name is [(E)-2-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-(2-fluorophenyl)ethenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[(E)-2-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-(2-fluorophenyl)ethenyl] 2-fluorobenzoate
PubChem CID6175325
Molecular FormulaC30H21ClF2N2O3
Molecular Weight530.96 g/mol
Exact Mass530.12
IUPAC Name[(E)-2-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-(2-fluorophenyl)ethenyl] 2-fluorobenzoate
SMILESO=C(O/C(=C/c1nc2ccccc2n1CCOc1ccccc1Cl)c1ccccc1F)c1ccccc1F
InChIInChI=1S/C30H21ClF2N2O3/c31-22-11-3-8-16-27(22)37-18-17-35-26-15-7-6-14-25(26)34-29(35)19-28(20-9-1-4-12-23(20)32)38-30(36)21-10-2-5-13-24(21)33/h1-16,19H,17-18H2/b28-19+
InChIKeyMSIMOOAPYZRPOO-TURZUDJPSA-N
XLogP7.40
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.96
LogP ≤ 57.40
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

[1-(2-chlorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 2-chlorobenzoate
CID 2853691
[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
2-chloro-N-[3-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
CID 16982726
[(Z)-2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate
CID 6509269
[2-[1-[2-(4-bromophenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate
CID 3124411
2-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]propan-2-ol
CID 19242241
N-[[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]methyl]-2-methylpropanamide
CID 17006243
1-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylpropan-2-one
CID 134594636
2-(4-chlorophenoxy)-N-[2-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]ethyl]acetamide
CID 16978821
[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-phenylmethanol
CID 4898002
3-chloro-N-[2-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977955

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-(2-fluorophenyl)ethenyl] 2-fluorobenzoate?
The IUPAC name of [(E)-2-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-(2-fluorophenyl)ethenyl] 2-fluorobenzoate (CID 6175325) is [(E)-2-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-(2-fluorophenyl)ethenyl] 2-fluorobenzoate.
What is the SMILES notation for [(E)-2-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-(2-fluorophenyl)ethenyl] 2-fluorobenzoate?
The canonical SMILES for [(E)-2-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-(2-fluorophenyl)ethenyl] 2-fluorobenzoate is O=C(O/C(=C/c1nc2ccccc2n1CCOc1ccccc1Cl)c1ccccc1F)c1ccccc1F.
What is the InChIKey of [(E)-2-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-(2-fluorophenyl)ethenyl] 2-fluorobenzoate?
The InChIKey is MSIMOOAPYZRPOO-TURZUDJPSA-N. The full InChI is InChI=1S/C30H21ClF2N2O3/c31-22-11-3-8-16-27(22)37-18-17-35-26-15-7-6-14-25(26)34-29(35)19-28(20-9-1-4-12-23(20)32)38-30(36)21-10-2-5-13-24(21)33/h1-16,19H,17-18H2/b28-19+.
What are the key properties of [(E)-2-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-(2-fluorophenyl)ethenyl] 2-fluorobenzoate?
[(E)-2-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-(2-fluorophenyl)ethenyl] 2-fluorobenzoate has a molecular weight of 530.96 g/mol, XLogP of 7.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-(2-fluorophenyl)ethenyl] 2-fluorobenzoate is sourced from PubChem (CID 6175325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).