11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid

C26H22N2O3 — CID 54079904

IUPAC11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESCc1ccc(C)c2c1ncn2CC=C1c2ccccc2COc2ccc(C(=O)O)cc21
InChIInChI=1S/C26H22N2O3/c1-16-7-8-17(2)25-24(16)27-15-28(25)12-11-21-20-6-4-3-5-19(20)14-31-23-10-9-18(26(29)30)13-22(21)23/h3-11,13,15H,12,14H2,1-2H3,(H,29,30)
InChIKeyMMIYNLJIILCGKV-UHFFFAOYSA-N
MW410.47 g/mol
LogP5.38
Rot. Bonds3

About 11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid

11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 54079904) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is 11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID54079904
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESCc1ccc(C)c2c1ncn2CC=C1c2ccccc2COc2ccc(C(=O)O)cc21
InChIInChI=1S/C26H22N2O3/c1-16-7-8-17(2)25-24(16)27-15-28(25)12-11-21-20-6-4-3-5-19(20)14-31-23-10-9-18(26(29)30)13-22(21)23/h3-11,13,15H,12,14H2,1-2H3,(H,29,30)
InChIKeyMMIYNLJIILCGKV-UHFFFAOYSA-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 11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of 11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (CID 54079904) is 11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for 11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for 11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is Cc1ccc(C)c2c1ncn2CC=C1c2ccccc2COc2ccc(C(=O)O)cc21.
What is the InChIKey of 11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is MMIYNLJIILCGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-16-7-8-17(2)25-24(16)27-15-28(25)12-11-21-20-6-4-3-5-19(20)14-31-23-10-9-18(26(29)30)13-22(21)23/h3-11,13,15H,12,14H2,1-2H3,(H,29,30).
What are the key properties of 11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
11-[2-(4,7-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 11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 54079904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).