(11E)-11-(2-benzo[f]benzimidazol-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid

C28H20N2O3 — CID 10410551

IUPAC(11E)-11-(2-benzo[f]benzimidazol-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3cc4ccccc4cc31)c1ccccc1CO2
InChIInChI=1S/C28H20N2O3/c31-28(32)20-9-10-27-24(13-20)23(22-8-4-3-7-21(22)16-33-27)11-12-30-17-29-25-14-18-5-1-2-6-19(18)15-26(25)30/h1-11,13-15,17H,12,16H2,(H,31,32)/b23-11+
InChIKeyNUQOOLACTABIMT-FOKLQQMPSA-N
MW432.48 g/mol
LogP5.91
Rot. Bonds3

About (11E)-11-(2-benzo[f]benzimidazol-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid

(11E)-11-(2-benzo[f]benzimidazol-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10410551) has the molecular formula C28H20N2O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is (11E)-11-(2-benzo[f]benzimidazol-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name(11E)-11-(2-benzo[f]benzimidazol-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10410551
Molecular FormulaC28H20N2O3
Molecular Weight432.48 g/mol
Exact Mass432.15
IUPAC Name(11E)-11-(2-benzo[f]benzimidazol-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3cc4ccccc4cc31)c1ccccc1CO2
InChIInChI=1S/C28H20N2O3/c31-28(32)20-9-10-27-24(13-20)23(22-8-4-3-7-21(22)16-33-27)11-12-30-17-29-25-14-18-5-1-2-6-19(18)15-26(25)30/h1-11,13-15,17H,12,16H2,(H,31,32)/b23-11+
InChIKeyNUQOOLACTABIMT-FOKLQQMPSA-N
XLogP5.91
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (11E)-11-(2-benzo[f]benzimidazol-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of (11E)-11-(2-benzo[f]benzimidazol-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid (CID 10410551) is (11E)-11-(2-benzo[f]benzimidazol-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for (11E)-11-(2-benzo[f]benzimidazol-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for (11E)-11-(2-benzo[f]benzimidazol-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3cc4ccccc4cc31)c1ccccc1CO2.
What is the InChIKey of (11E)-11-(2-benzo[f]benzimidazol-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is NUQOOLACTABIMT-FOKLQQMPSA-N. The full InChI is InChI=1S/C28H20N2O3/c31-28(32)20-9-10-27-24(13-20)23(22-8-4-3-7-21(22)16-33-27)11-12-30-17-29-25-14-18-5-1-2-6-19(18)15-26(25)30/h1-11,13-15,17H,12,16H2,(H,31,32)/b23-11+.
What are the key properties of (11E)-11-(2-benzo[f]benzimidazol-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
(11E)-11-(2-benzo[f]benzimidazol-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 432.48 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-(2-benzo[f]benzimidazol-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10410551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).