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

C25H20N2O3 — CID 10363348

IUPAC(11E)-11-[2-(6-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESCc1ccc2ncn(C/C=C3\c4ccccc4COc4ccc(C(=O)O)cc43)c2c1
InChIInChI=1S/C25H20N2O3/c1-16-6-8-22-23(12-16)27(15-26-22)11-10-20-19-5-3-2-4-18(19)14-30-24-9-7-17(25(28)29)13-21(20)24/h2-10,12-13,15H,11,14H2,1H3,(H,28,29)/b20-10+
InChIKeyYOKCQHSMBLXTJF-KEBDBYFISA-N
MW396.45 g/mol
LogP5.07
Rot. Bonds3

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

(11E)-11-[2-(6-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10363348) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is (11E)-11-[2-(6-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name(11E)-11-[2-(6-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10363348
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC Name(11E)-11-[2-(6-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESCc1ccc2ncn(C/C=C3\c4ccccc4COc4ccc(C(=O)O)cc43)c2c1
InChIInChI=1S/C25H20N2O3/c1-16-6-8-22-23(12-16)27(15-26-22)11-10-20-19-5-3-2-4-18(19)14-30-24-9-7-17(25(28)29)13-21(20)24/h2-10,12-13,15H,11,14H2,1H3,(H,28,29)/b20-10+
InChIKeyYOKCQHSMBLXTJF-KEBDBYFISA-N
XLogP5.07
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (11E)-11-[2-(6-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of (11E)-11-[2-(6-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (CID 10363348) is (11E)-11-[2-(6-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for (11E)-11-[2-(6-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for (11E)-11-[2-(6-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is Cc1ccc2ncn(C/C=C3\c4ccccc4COc4ccc(C(=O)O)cc43)c2c1.
What is the InChIKey of (11E)-11-[2-(6-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is YOKCQHSMBLXTJF-KEBDBYFISA-N. The full InChI is InChI=1S/C25H20N2O3/c1-16-6-8-22-23(12-16)27(15-26-22)11-10-20-19-5-3-2-4-18(19)14-30-24-9-7-17(25(28)29)13-21(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-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
(11E)-11-[2-(6-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 396.45 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-[2-(6-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10363348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).