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

C24H17ClN2O3 — CID 10093386

IUPAC(11E)-11-[2-(6-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3ccc(Cl)cc31)c1ccccc1CO2
InChIInChI=1S/C24H17ClN2O3/c25-17-6-7-21-22(12-17)27(14-26-21)10-9-19-18-4-2-1-3-16(18)13-30-23-8-5-15(24(28)29)11-20(19)23/h1-9,11-12,14H,10,13H2,(H,28,29)/b19-9+
InChIKeyJXZPEVIFHGPYHB-DJKKODMXSA-N
MW416.86 g/mol
LogP5.41
Rot. Bonds3

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

(11E)-11-[2-(6-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10093386) has the molecular formula C24H17ClN2O3 and a molecular weight of 416.86 g/mol. Its IUPAC name is (11E)-11-[2-(6-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name(11E)-11-[2-(6-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10093386
Molecular FormulaC24H17ClN2O3
Molecular Weight416.86 g/mol
Exact Mass416.09
IUPAC Name(11E)-11-[2-(6-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3ccc(Cl)cc31)c1ccccc1CO2
InChIInChI=1S/C24H17ClN2O3/c25-17-6-7-21-22(12-17)27(14-26-21)10-9-19-18-4-2-1-3-16(18)13-30-23-8-5-15(24(28)29)11-20(19)23/h1-9,11-12,14H,10,13H2,(H,28,29)/b19-9+
InChIKeyJXZPEVIFHGPYHB-DJKKODMXSA-N
XLogP5.41
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.86
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (11E)-11-[2-(6-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of (11E)-11-[2-(6-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (CID 10093386) is (11E)-11-[2-(6-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for (11E)-11-[2-(6-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for (11E)-11-[2-(6-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3ccc(Cl)cc31)c1ccccc1CO2.
What is the InChIKey of (11E)-11-[2-(6-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is JXZPEVIFHGPYHB-DJKKODMXSA-N. The full InChI is InChI=1S/C24H17ClN2O3/c25-17-6-7-21-22(12-17)27(14-26-21)10-9-19-18-4-2-1-3-16(18)13-30-23-8-5-15(24(28)29)11-20(19)23/h1-9,11-12,14H,10,13H2,(H,28,29)/b19-9+.
What are the key properties of (11E)-11-[2-(6-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
(11E)-11-[2-(6-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 416.86 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-[2-(6-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10093386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).