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

C31H24N2O4 — CID 67757304

IUPAC(11E)-11-[2-[6-(phenoxymethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3ccc(COc4ccccc4)cc31)c1ccccc1CO2
InChIInChI=1S/C31H24N2O4/c34-31(35)22-11-13-30-27(17-22)26(25-9-5-4-6-23(25)19-37-30)14-15-33-20-32-28-12-10-21(16-29(28)33)18-36-24-7-2-1-3-8-24/h1-14,16-17,20H,15,18-19H2,(H,34,35)/b26-14+
InChIKeyZNALMJLTFLBMHE-VULFUBBASA-N
MW488.54 g/mol
LogP6.34
Rot. Bonds6

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

(11E)-11-[2-[6-(phenoxymethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 67757304) has the molecular formula C31H24N2O4 and a molecular weight of 488.54 g/mol. Its IUPAC name is (11E)-11-[2-[6-(phenoxymethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name(11E)-11-[2-[6-(phenoxymethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID67757304
Molecular FormulaC31H24N2O4
Molecular Weight488.54 g/mol
Exact Mass488.17
IUPAC Name(11E)-11-[2-[6-(phenoxymethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3ccc(COc4ccccc4)cc31)c1ccccc1CO2
InChIInChI=1S/C31H24N2O4/c34-31(35)22-11-13-30-27(17-22)26(25-9-5-4-6-23(25)19-37-30)14-15-33-20-32-28-12-10-21(16-29(28)33)18-36-24-7-2-1-3-8-24/h1-14,16-17,20H,15,18-19H2,(H,34,35)/b26-14+
InChIKeyZNALMJLTFLBMHE-VULFUBBASA-N
XLogP6.34
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (11E)-11-[2-[6-(phenoxymethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of (11E)-11-[2-[6-(phenoxymethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (CID 67757304) is (11E)-11-[2-[6-(phenoxymethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for (11E)-11-[2-[6-(phenoxymethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for (11E)-11-[2-[6-(phenoxymethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3ccc(COc4ccccc4)cc31)c1ccccc1CO2.
What is the InChIKey of (11E)-11-[2-[6-(phenoxymethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is ZNALMJLTFLBMHE-VULFUBBASA-N. The full InChI is InChI=1S/C31H24N2O4/c34-31(35)22-11-13-30-27(17-22)26(25-9-5-4-6-23(25)19-37-30)14-15-33-20-32-28-12-10-21(16-29(28)33)18-36-24-7-2-1-3-8-24/h1-14,16-17,20H,15,18-19H2,(H,34,35)/b26-14+.
What are the key properties of (11E)-11-[2-[6-(phenoxymethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
(11E)-11-[2-[6-(phenoxymethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 488.54 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-[2-[6-(phenoxymethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 67757304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).