[(Z)-2-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-1-phenylethenyl] benzoate

C25H19F3N2O4S — CID 18532435

IUPAC[(Z)-2-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-1-phenylethenyl] benzoate
SMILESCCn1c(/C=C(\OC(=O)c2ccccc2)c2ccccc2)nc2cc(S(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C25H19F3N2O4S/c1-2-30-21-14-13-19(35(32,33)25(26,27)28)15-20(21)29-23(30)16-22(17-9-5-3-6-10-17)34-24(31)18-11-7-4-8-12-18/h3-16H,2H2,1H3/b22-16-
InChIKeyVPEGKCNSJZDXSW-JWGURIENSA-N
MW500.50 g/mol
LogP5.70
Rot. Bonds6

About [(Z)-2-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-1-phenylethenyl] benzoate

[(Z)-2-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-1-phenylethenyl] benzoate (PubChem CID 18532435) has the molecular formula C25H19F3N2O4S and a molecular weight of 500.50 g/mol. Its IUPAC name is [(Z)-2-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-1-phenylethenyl] benzoate.

Molecular Properties

Compound Name[(Z)-2-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-1-phenylethenyl] benzoate
PubChem CID18532435
Molecular FormulaC25H19F3N2O4S
Molecular Weight500.50 g/mol
Exact Mass500.10
IUPAC Name[(Z)-2-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-1-phenylethenyl] benzoate
SMILESCCn1c(/C=C(\OC(=O)c2ccccc2)c2ccccc2)nc2cc(S(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C25H19F3N2O4S/c1-2-30-21-14-13-19(35(32,33)25(26,27)28)15-20(21)29-23(30)16-22(17-9-5-3-6-10-17)34-24(31)18-11-7-4-8-12-18/h3-16H,2H2,1H3/b22-16-
InChIKeyVPEGKCNSJZDXSW-JWGURIENSA-N
XLogP5.70
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.50
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-1-phenylethenyl] benzoate?
The IUPAC name of [(Z)-2-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-1-phenylethenyl] benzoate (CID 18532435) is [(Z)-2-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-1-phenylethenyl] benzoate.
What is the SMILES notation for [(Z)-2-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-1-phenylethenyl] benzoate?
The canonical SMILES for [(Z)-2-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-1-phenylethenyl] benzoate is CCn1c(/C=C(\OC(=O)c2ccccc2)c2ccccc2)nc2cc(S(=O)(=O)C(F)(F)F)ccc21.
What is the InChIKey of [(Z)-2-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-1-phenylethenyl] benzoate?
The InChIKey is VPEGKCNSJZDXSW-JWGURIENSA-N. The full InChI is InChI=1S/C25H19F3N2O4S/c1-2-30-21-14-13-19(35(32,33)25(26,27)28)15-20(21)29-23(30)16-22(17-9-5-3-6-10-17)34-24(31)18-11-7-4-8-12-18/h3-16H,2H2,1H3/b22-16-.
What are the key properties of [(Z)-2-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-1-phenylethenyl] benzoate?
[(Z)-2-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-1-phenylethenyl] benzoate has a molecular weight of 500.50 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-1-phenylethenyl] benzoate is sourced from PubChem (CID 18532435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).