(11E)-11-[2-(5-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid

C25H20N2O4 — CID 10454345

IUPAC(11E)-11-[2-(5-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESCOc1ccc2c(c1)ncn2C/C=C1\c2ccccc2COc2ccc(C(=O)O)cc21
InChIInChI=1S/C25H20N2O4/c1-30-18-7-8-23-22(13-18)26-15-27(23)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+
InChIKeyVSJAGOOWKGSIRC-KEBDBYFISA-N
MW412.45 g/mol
LogP4.77
Rot. Bonds4

About (11E)-11-[2-(5-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid

(11E)-11-[2-(5-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10454345) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is (11E)-11-[2-(5-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name(11E)-11-[2-(5-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10454345
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name(11E)-11-[2-(5-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESCOc1ccc2c(c1)ncn2C/C=C1\c2ccccc2COc2ccc(C(=O)O)cc21
InChIInChI=1S/C25H20N2O4/c1-30-18-7-8-23-22(13-18)26-15-27(23)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+
InChIKeyVSJAGOOWKGSIRC-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

Analyze (11E)-11-[2-(5-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid with MolForge

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Related Compounds

3-((6-((3,5-Dimethylpyridin-2-yl)oxy)-1-methyl-1H-benzo[d]imidazol-2-yl)methoxy)benzoic acid
CID 46908905
11-[2-(5-Benzylcarbamoyl-benzoimidazol-1-yl)-ethylidene]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10369249
KW-3635
CID 23673318
KW-3635 free acid
CID 5311396
11-[2-(5-Methyl-benzoimidazol-1-yl)-ethylidene]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 9978044
11-[2-(4,5-Dimethyl-benzoimidazol-1-yl)-ethylidene]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 9978920
11-[2-(6-Benzylcarbamoyl-benzoimidazol-1-yl)-ethylidene]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid (H2O)
CID 9984004
11-[2-(6-Fluoro-benzoimidazol-1-yl)-ethylidene]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10001037
(11E)-11-[2-(6-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 10024655
(E)-11-[2-[5-(Trifluoromethyl)-1H-benzimidazol-1-yl]ethylidene]-6,11-dihydrodibenz[b,e]oxepin-2-carboxylic acid
CID 10026771
(11Z)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 10047167
(11E)-11-[2-[6-[hydroxy(phenyl)methyl]benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 10051178

Frequently Asked Questions

What is the IUPAC name of (11E)-11-[2-(5-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of (11E)-11-[2-(5-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (CID 10454345) is (11E)-11-[2-(5-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for (11E)-11-[2-(5-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for (11E)-11-[2-(5-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is COc1ccc2c(c1)ncn2C/C=C1\c2ccccc2COc2ccc(C(=O)O)cc21.
What is the InChIKey of (11E)-11-[2-(5-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is VSJAGOOWKGSIRC-KEBDBYFISA-N. The full InChI is InChI=1S/C25H20N2O4/c1-30-18-7-8-23-22(13-18)26-15-27(23)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-(5-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
(11E)-11-[2-(5-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-(5-methoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10454345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).