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

C25H20N2O4 — CID 10024655

IUPAC(11E)-11-[2-(6-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESCOc1ccc2ncn(C/C=C3\c4ccccc4COc4ccc(C(=O)O)cc43)c2c1
InChIInChI=1S/C25H20N2O4/c1-30-18-7-8-22-23(13-18)27(15-26-22)11-10-20-19-5-3-2-4-17(19)14-31-24-9-6-16(25(28)29)12-21(20)24/h2-10,12-13,15H,11,14H2,1H3,(H,28,29)/b20-10+
InChIKeyXLPSWGBAPKTYBI-KEBDBYFISA-N
MW412.45 g/mol
LogP4.77
Rot. Bonds4

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

(11E)-11-[2-(6-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10024655) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is (11E)-11-[2-(6-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name(11E)-11-[2-(6-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10024655
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name(11E)-11-[2-(6-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESCOc1ccc2ncn(C/C=C3\c4ccccc4COc4ccc(C(=O)O)cc43)c2c1
InChIInChI=1S/C25H20N2O4/c1-30-18-7-8-22-23(13-18)27(15-26-22)11-10-20-19-5-3-2-4-17(19)14-31-24-9-6-16(25(28)29)12-21(20)24/h2-10,12-13,15H,11,14H2,1H3,(H,28,29)/b20-10+
InChIKeyXLPSWGBAPKTYBI-KEBDBYFISA-N
XLogP4.77
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.77
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-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of (11E)-11-[2-(6-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (CID 10024655) is (11E)-11-[2-(6-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for (11E)-11-[2-(6-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for (11E)-11-[2-(6-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is COc1ccc2ncn(C/C=C3\c4ccccc4COc4ccc(C(=O)O)cc43)c2c1.
What is the InChIKey of (11E)-11-[2-(6-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is XLPSWGBAPKTYBI-KEBDBYFISA-N. The full InChI is InChI=1S/C25H20N2O4/c1-30-18-7-8-22-23(13-18)27(15-26-22)11-10-20-19-5-3-2-4-17(19)14-31-24-9-6-16(25(28)29)12-21(20)24/h2-10,12-13,15H,11,14H2,1H3,(H,28,29)/b20-10+.
What are the key properties of (11E)-11-[2-(6-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
(11E)-11-[2-(6-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 412.45 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-[2-(6-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10024655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).