(11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylic acid

C26H22N2O3 — CID 10409291

IUPAC(11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylic acid
SMILESCc1cc2ncn(C/C=C3\c4cc(C(=O)O)ccc4COc4ccccc43)c2cc1C
InChIInChI=1S/C26H22N2O3/c1-16-11-23-24(12-17(16)2)28(15-27-23)10-9-20-21-5-3-4-6-25(21)31-14-19-8-7-18(26(29)30)13-22(19)20/h3-9,11-13,15H,10,14H2,1-2H3,(H,29,30)/b20-9-
InChIKeyAHZSPDQUXJKOBT-UKWGHVSLSA-N
MW410.47 g/mol
LogP5.38
Rot. Bonds3

About (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylic acid

(11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylic acid (PubChem CID 10409291) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylic acid.

Molecular Properties

Compound Name(11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylic acid
PubChem CID10409291
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name(11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylic acid
SMILESCc1cc2ncn(C/C=C3\c4cc(C(=O)O)ccc4COc4ccccc43)c2cc1C
InChIInChI=1S/C26H22N2O3/c1-16-11-23-24(12-17(16)2)28(15-27-23)10-9-20-21-5-3-4-6-25(21)31-14-19-8-7-18(26(29)30)13-22(19)20/h3-9,11-13,15H,10,14H2,1-2H3,(H,29,30)/b20-9-
InChIKeyAHZSPDQUXJKOBT-UKWGHVSLSA-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

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Frequently Asked Questions

What is the IUPAC name of (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylic acid?
The IUPAC name of (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylic acid (CID 10409291) is (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylic acid.
What is the SMILES notation for (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylic acid?
The canonical SMILES for (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylic acid is Cc1cc2ncn(C/C=C3\c4cc(C(=O)O)ccc4COc4ccccc43)c2cc1C.
What is the InChIKey of (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylic acid?
The InChIKey is AHZSPDQUXJKOBT-UKWGHVSLSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-16-11-23-24(12-17(16)2)28(15-27-23)10-9-20-21-5-3-4-6-25(21)31-14-19-8-7-18(26(29)30)13-22(19)20/h3-9,11-13,15H,10,14H2,1-2H3,(H,29,30)/b20-9-.
What are the key properties of (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylic acid?
(11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-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-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylic acid is sourced from PubChem (CID 10409291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).