[(Z)-1-cyclohexa-1,3-dien-1-yl-2-[1-(difluoromethyl)benzimidazol-2-yl]ethenyl] benzoate

C23H18F2N2O2 — CID 18532432

IUPAC[(Z)-1-cyclohexa-1,3-dien-1-yl-2-[1-(difluoromethyl)benzimidazol-2-yl]ethenyl] benzoate
SMILESO=C(O/C(=C\c1nc2ccccc2n1C(F)F)C1=CC=CCC1)c1ccccc1
InChIInChI=1S/C23H18F2N2O2/c24-23(25)27-19-14-8-7-13-18(19)26-21(27)15-20(16-9-3-1-4-10-16)29-22(28)17-11-5-2-6-12-17/h1-3,5-9,11-15,23H,4,10H2/b20-15-
InChIKeyBLTDIKFTFJXUHO-HKWRFOASSA-N
MW392.41 g/mol
LogP5.91
Rot. Bonds5

About [(Z)-1-cyclohexa-1,3-dien-1-yl-2-[1-(difluoromethyl)benzimidazol-2-yl]ethenyl] benzoate

[(Z)-1-cyclohexa-1,3-dien-1-yl-2-[1-(difluoromethyl)benzimidazol-2-yl]ethenyl] benzoate (PubChem CID 18532432) has the molecular formula C23H18F2N2O2 and a molecular weight of 392.41 g/mol. Its IUPAC name is [(Z)-1-cyclohexa-1,3-dien-1-yl-2-[1-(difluoromethyl)benzimidazol-2-yl]ethenyl] benzoate.

Molecular Properties

Compound Name[(Z)-1-cyclohexa-1,3-dien-1-yl-2-[1-(difluoromethyl)benzimidazol-2-yl]ethenyl] benzoate
PubChem CID18532432
Molecular FormulaC23H18F2N2O2
Molecular Weight392.41 g/mol
Exact Mass392.13
IUPAC Name[(Z)-1-cyclohexa-1,3-dien-1-yl-2-[1-(difluoromethyl)benzimidazol-2-yl]ethenyl] benzoate
SMILESO=C(O/C(=C\c1nc2ccccc2n1C(F)F)C1=CC=CCC1)c1ccccc1
InChIInChI=1S/C23H18F2N2O2/c24-23(25)27-19-14-8-7-13-18(19)26-21(27)15-20(16-9-3-1-4-10-16)29-22(28)17-11-5-2-6-12-17/h1-3,5-9,11-15,23H,4,10H2/b20-15-
InChIKeyBLTDIKFTFJXUHO-HKWRFOASSA-N
XLogP5.91
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.41
LogP ≤ 55.91
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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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-cyclohexa-1,3-dien-1-yl-2-[1-(difluoromethyl)benzimidazol-2-yl]ethenyl] benzoate?
The IUPAC name of [(Z)-1-cyclohexa-1,3-dien-1-yl-2-[1-(difluoromethyl)benzimidazol-2-yl]ethenyl] benzoate (CID 18532432) is [(Z)-1-cyclohexa-1,3-dien-1-yl-2-[1-(difluoromethyl)benzimidazol-2-yl]ethenyl] benzoate.
What is the SMILES notation for [(Z)-1-cyclohexa-1,3-dien-1-yl-2-[1-(difluoromethyl)benzimidazol-2-yl]ethenyl] benzoate?
The canonical SMILES for [(Z)-1-cyclohexa-1,3-dien-1-yl-2-[1-(difluoromethyl)benzimidazol-2-yl]ethenyl] benzoate is O=C(O/C(=C\c1nc2ccccc2n1C(F)F)C1=CC=CCC1)c1ccccc1.
What is the InChIKey of [(Z)-1-cyclohexa-1,3-dien-1-yl-2-[1-(difluoromethyl)benzimidazol-2-yl]ethenyl] benzoate?
The InChIKey is BLTDIKFTFJXUHO-HKWRFOASSA-N. The full InChI is InChI=1S/C23H18F2N2O2/c24-23(25)27-19-14-8-7-13-18(19)26-21(27)15-20(16-9-3-1-4-10-16)29-22(28)17-11-5-2-6-12-17/h1-3,5-9,11-15,23H,4,10H2/b20-15-.
What are the key properties of [(Z)-1-cyclohexa-1,3-dien-1-yl-2-[1-(difluoromethyl)benzimidazol-2-yl]ethenyl] benzoate?
[(Z)-1-cyclohexa-1,3-dien-1-yl-2-[1-(difluoromethyl)benzimidazol-2-yl]ethenyl] benzoate has a molecular weight of 392.41 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-cyclohexa-1,3-dien-1-yl-2-[1-(difluoromethyl)benzimidazol-2-yl]ethenyl] benzoate is sourced from PubChem (CID 18532432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).