(11E)-11-[2-[6-[hydroxy(phenyl)methyl]benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid

C31H24N2O4 — CID 10051178

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

(11E)-11-[2-[6-[hydroxy(phenyl)methyl]benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10051178) has the molecular formula C31H24N2O4 and a molecular weight of 488.54 g/mol. Its IUPAC name is (11E)-11-[2-[6-[hydroxy(phenyl)methyl]benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

• Compound Name: (11E)-11-[2-[6-[hydroxy(phenyl)methyl]benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
• PubChem CID: 10051178
• Molecular Formula: C31H24N2O4
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.17
• IUPAC Name: (11E)-11-[2-[6-[hydroxy(phenyl)methyl]benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3ccc(C(O)c4ccccc4)cc31)c1ccccc1CO2
• InChI: InChI=1S/C31H24N2O4/c34-30(20-6-2-1-3-7-20)21-10-12-27-28(17-21)33(19-32-27)15-14-25-24-9-5-4-8-23(24)18-37-29-13-11-22(31(35)36)16-26(25)29/h1-14,16-17,19,30,34H,15,18H2,(H,35,36)/b25-14+
• InChIKey: KCZHYDZIFMFGDZ-AFUMVMLFSA-N
• XLogP: 5.84
• TPSA: 84.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (11E)-11-[2-[6-[hydroxy(phenyl)methyl]benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?

The IUPAC name of (11E)-11-[2-[6-[hydroxy(phenyl)methyl]benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (CID 10051178) is (11E)-11-[2-[6-[hydroxy(phenyl)methyl]benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.

What is the SMILES notation for (11E)-11-[2-[6-[hydroxy(phenyl)methyl]benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?

The canonical SMILES for (11E)-11-[2-[6-[hydroxy(phenyl)methyl]benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3ccc(C(O)c4ccccc4)cc31)c1ccccc1CO2.

What is the InChIKey of (11E)-11-[2-[6-[hydroxy(phenyl)methyl]benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?

The InChIKey is KCZHYDZIFMFGDZ-AFUMVMLFSA-N. The full InChI is InChI=1S/C31H24N2O4/c34-30(20-6-2-1-3-7-20)21-10-12-27-28(17-21)33(19-32-27)15-14-25-24-9-5-4-8-23(24)18-37-29-13-11-22(31(35)36)16-26(25)29/h1-14,16-17,19,30,34H,15,18H2,(H,35,36)/b25-14+.

What are the key properties of (11E)-11-[2-[6-[hydroxy(phenyl)methyl]benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?

(11E)-11-[2-[6-[hydroxy(phenyl)methyl]benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 488.54 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11E)-11-[2-[6-[hydroxy(phenyl)methyl]benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10051178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).