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

C26H20N2O3 — CID 10409168

IUPAC(11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/Cn1cnc(-c3ccccc3)c1)c1ccccc1CO2
InChIInChI=1S/C26H20N2O3/c29-26(30)19-10-11-25-23(14-19)22(21-9-5-4-8-20(21)16-31-25)12-13-28-15-24(27-17-28)18-6-2-1-3-7-18/h1-12,14-15,17H,13,16H2,(H,29,30)/b22-12+
InChIKeyRXBLYQBASIGYKD-WSDLNYQXSA-N
MW408.46 g/mol
LogP5.27
Rot. Bonds4

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

(11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10409168) has the molecular formula C26H20N2O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is (11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name(11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10409168
Molecular FormulaC26H20N2O3
Molecular Weight408.46 g/mol
Exact Mass408.15
IUPAC Name(11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/Cn1cnc(-c3ccccc3)c1)c1ccccc1CO2
InChIInChI=1S/C26H20N2O3/c29-26(30)19-10-11-25-23(14-19)22(21-9-5-4-8-20(21)16-31-25)12-13-28-15-24(27-17-28)18-6-2-1-3-7-18/h1-12,14-15,17H,13,16H2,(H,29,30)/b22-12+
InChIKeyRXBLYQBASIGYKD-WSDLNYQXSA-N
XLogP5.27
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-({2-[4-(furan-2-yl)phenyl]-5-methyl-1H-imidazol-1-yl}methyl)phenoxy]hexanoic acid
CID 117629741
11-[2-(5-Benzylcarbamoyl-benzoimidazol-1-yl)-ethylidene]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10369249
(E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid
CID 121269564
KW-3635
CID 23673318
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
(11Z)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 10047167

Frequently Asked Questions

What is the IUPAC name of (11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of (11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (CID 10409168) is (11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for (11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for (11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc(-c3ccccc3)c1)c1ccccc1CO2.
What is the InChIKey of (11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is RXBLYQBASIGYKD-WSDLNYQXSA-N. The full InChI is InChI=1S/C26H20N2O3/c29-26(30)19-10-11-25-23(14-19)22(21-9-5-4-8-20(21)16-31-25)12-13-28-15-24(27-17-28)18-6-2-1-3-7-18/h1-12,14-15,17H,13,16H2,(H,29,30)/b22-12+.
What are the key properties of (11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
(11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 408.46 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10409168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).