(11E)-11-[2-(4,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid

C26H22N2O3 — CID 10364232

IUPAC(11E)-11-[2-(4,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESCc1cc(C)c2ncn(C/C=C3\c4ccccc4COc4ccc(C(=O)O)cc43)c2c1
InChIInChI=1S/C26H22N2O3/c1-16-11-17(2)25-23(12-16)28(15-27-25)10-9-21-20-6-4-3-5-19(20)14-31-24-8-7-18(26(29)30)13-22(21)24/h3-9,11-13,15H,10,14H2,1-2H3,(H,29,30)/b21-9+
InChIKeyMJCWVDJGJYXBHD-ZVBGSRNCSA-N
MW410.47 g/mol
LogP5.38
Rot. Bonds3

About (11E)-11-[2-(4,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid

(11E)-11-[2-(4,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10364232) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is (11E)-11-[2-(4,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name(11E)-11-[2-(4,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10364232
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name(11E)-11-[2-(4,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESCc1cc(C)c2ncn(C/C=C3\c4ccccc4COc4ccc(C(=O)O)cc43)c2c1
InChIInChI=1S/C26H22N2O3/c1-16-11-17(2)25-23(12-16)28(15-27-25)10-9-21-20-6-4-3-5-19(20)14-31-24-8-7-18(26(29)30)13-22(21)24/h3-9,11-13,15H,10,14H2,1-2H3,(H,29,30)/b21-9+
InChIKeyMJCWVDJGJYXBHD-ZVBGSRNCSA-N
XLogP5.38
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (11E)-11-[2-(4,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid with MolForge

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Related Compounds

11-[2-(5-Benzylcarbamoyl-benzoimidazol-1-yl)-ethylidene]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10369249
KW-3635
CID 23673318
1-{4-[2-(1H-benzimidazol-1-yl)ethoxy]phenyl}-1-propanone hydrochloride
CID 2965954
1-{4-[2-(1H-benzimidazol-1-yl)ethoxy]phenyl}ethanone
CID 583208
2-[4-(Benzyloxy)phenyl]-1-cyclohexyl-1h-benzimidazole-5-carboxylic acid
CID 491098
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

Frequently Asked Questions

What is the IUPAC name of (11E)-11-[2-(4,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of (11E)-11-[2-(4,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (CID 10364232) is (11E)-11-[2-(4,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for (11E)-11-[2-(4,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for (11E)-11-[2-(4,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is Cc1cc(C)c2ncn(C/C=C3\c4ccccc4COc4ccc(C(=O)O)cc43)c2c1.
What is the InChIKey of (11E)-11-[2-(4,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is MJCWVDJGJYXBHD-ZVBGSRNCSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-16-11-17(2)25-23(12-16)28(15-27-25)10-9-21-20-6-4-3-5-19(20)14-31-24-8-7-18(26(29)30)13-22(21)24/h3-9,11-13,15H,10,14H2,1-2H3,(H,29,30)/b21-9+.
What are the key properties of (11E)-11-[2-(4,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
(11E)-11-[2-(4,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 410.47 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-[2-(4,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10364232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).