2-[(11Z)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid

C27H24N2O3 — CID 15025419

About 2-[(11Z)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid

2-[(11Z)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid (PubChem CID 15025419) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[(11Z)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(11Z)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
• PubChem CID: 15025419
• Molecular Formula: C27H24N2O3
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.18
• IUPAC Name: 2-[(11Z)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
• SMILES: Cc1cc2ncn(C/C=C3/c4ccccc4COc4ccc(CC(=O)O)cc43)c2cc1C
• InChI: InChI=1S/C27H24N2O3/c1-17-11-24-25(12-18(17)2)29(16-28-24)10-9-22-21-6-4-3-5-20(21)15-32-26-8-7-19(13-23(22)26)14-27(30)31/h3-9,11-13,16H,10,14-15H2,1-2H3,(H,30,31)/b22-9-
• InChIKey: KRGDODMQPWYVPR-AFPJDJCSSA-N
• XLogP: 5.30
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(11Z)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?

The IUPAC name of 2-[(11Z)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid (CID 15025419) is 2-[(11Z)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid.

What is the SMILES notation for 2-[(11Z)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?

The canonical SMILES for 2-[(11Z)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid is Cc1cc2ncn(C/C=C3/c4ccccc4COc4ccc(CC(=O)O)cc43)c2cc1C.

What is the InChIKey of 2-[(11Z)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?

The InChIKey is KRGDODMQPWYVPR-AFPJDJCSSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-17-11-24-25(12-18(17)2)29(16-28-24)10-9-22-21-6-4-3-5-20(21)15-32-26-8-7-19(13-23(22)26)14-27(30)31/h3-9,11-13,16H,10,14-15H2,1-2H3,(H,30,31)/b22-9-.

What are the key properties of 2-[(11Z)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?

2-[(11Z)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid has a molecular weight of 424.50 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(11Z)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid is sourced from PubChem (CID 15025419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).