(11E)-11-[2-[5-(trifluoromethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid

C25H17F3N2O3 — CID 10026771

IUPAC(11E)-11-[2-[5-(trifluoromethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3cc(C(F)(F)F)ccc31)c1ccccc1CO2
InChIInChI=1S/C25H17F3N2O3/c26-25(27,28)17-6-7-22-21(12-17)29-14-30(22)10-9-19-18-4-2-1-3-16(18)13-33-23-8-5-15(24(31)32)11-20(19)23/h1-9,11-12,14H,10,13H2,(H,31,32)/b19-9+
InChIKeyYOXWLVNWJFRTKI-DJKKODMXSA-N
MW450.42 g/mol
LogP5.78
Rot. Bonds3

About (11E)-11-[2-[5-(trifluoromethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid

(11E)-11-[2-[5-(trifluoromethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10026771) has the molecular formula C25H17F3N2O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is (11E)-11-[2-[5-(trifluoromethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name(11E)-11-[2-[5-(trifluoromethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10026771
Molecular FormulaC25H17F3N2O3
Molecular Weight450.42 g/mol
Exact Mass450.12
IUPAC Name(11E)-11-[2-[5-(trifluoromethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3cc(C(F)(F)F)ccc31)c1ccccc1CO2
InChIInChI=1S/C25H17F3N2O3/c26-25(27,28)17-6-7-22-21(12-17)29-14-30(22)10-9-19-18-4-2-1-3-16(18)13-33-23-8-5-15(24(31)32)11-20(19)23/h1-9,11-12,14H,10,13H2,(H,31,32)/b19-9+
InChIKeyYOXWLVNWJFRTKI-DJKKODMXSA-N
XLogP5.78
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.42
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (11E)-11-[2-[5-(trifluoromethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of (11E)-11-[2-[5-(trifluoromethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (CID 10026771) is (11E)-11-[2-[5-(trifluoromethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for (11E)-11-[2-[5-(trifluoromethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for (11E)-11-[2-[5-(trifluoromethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3cc(C(F)(F)F)ccc31)c1ccccc1CO2.
What is the InChIKey of (11E)-11-[2-[5-(trifluoromethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is YOXWLVNWJFRTKI-DJKKODMXSA-N. The full InChI is InChI=1S/C25H17F3N2O3/c26-25(27,28)17-6-7-22-21(12-17)29-14-30(22)10-9-19-18-4-2-1-3-16(18)13-33-23-8-5-15(24(31)32)11-20(19)23/h1-9,11-12,14H,10,13H2,(H,31,32)/b19-9+.
What are the key properties of (11E)-11-[2-[5-(trifluoromethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
(11E)-11-[2-[5-(trifluoromethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 450.42 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-[2-[5-(trifluoromethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10026771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).