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

C31H24N2O4 — CID 10051178

IUPAC(11E)-11-[2-[6-[hydroxy(phenyl)methyl]benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3ccc(C(O)c4ccccc4)cc31)c1ccccc1CO2
InChIInChI=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+
InChIKeyKCZHYDZIFMFGDZ-AFUMVMLFSA-N
MW488.54 g/mol
LogP5.84
Rot. Bonds5

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 CID10051178
Molecular FormulaC31H24N2O4
Molecular Weight488.54 g/mol
Exact Mass488.17
IUPAC Name(11E)-11-[2-[6-[hydroxy(phenyl)methyl]benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3ccc(C(O)c4ccccc4)cc31)c1ccccc1CO2
InChIInChI=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+
InChIKeyKCZHYDZIFMFGDZ-AFUMVMLFSA-N
XLogP5.84
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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).