(11E)-11-[1-(3H-dioxolo[3,4-f]benzimidazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid

C25H18N2O5 — CID 19797495

IUPAC(11E)-11-[1-(3H-dioxolo[3,4-f]benzimidazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESC/C(=C1/c2ccccc2COc2ccc(C(=O)O)cc21)n1cnc2cc3c(cc21)COO3
InChIInChI=1S/C25H18N2O5/c1-14(27-13-26-20-10-23-17(9-21(20)27)12-31-32-23)24-18-5-3-2-4-16(18)11-30-22-7-6-15(25(28)29)8-19(22)24/h2-10,13H,11-12H2,1H3,(H,28,29)/b24-14+
InChIKeyPBYAAKUIKYVGRW-ZVHZXABRSA-N
MW426.43 g/mol
LogP4.89
Rot. Bonds2

About (11E)-11-[1-(3H-dioxolo[3,4-f]benzimidazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid

(11E)-11-[1-(3H-dioxolo[3,4-f]benzimidazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 19797495) has the molecular formula C25H18N2O5 and a molecular weight of 426.43 g/mol. Its IUPAC name is (11E)-11-[1-(3H-dioxolo[3,4-f]benzimidazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name(11E)-11-[1-(3H-dioxolo[3,4-f]benzimidazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID19797495
Molecular FormulaC25H18N2O5
Molecular Weight426.43 g/mol
Exact Mass426.12
IUPAC Name(11E)-11-[1-(3H-dioxolo[3,4-f]benzimidazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESC/C(=C1/c2ccccc2COc2ccc(C(=O)O)cc21)n1cnc2cc3c(cc21)COO3
InChIInChI=1S/C25H18N2O5/c1-14(27-13-26-20-10-23-17(9-21(20)27)12-31-32-23)24-18-5-3-2-4-16(18)11-30-22-7-6-15(25(28)29)8-19(22)24/h2-10,13H,11-12H2,1H3,(H,28,29)/b24-14+
InChIKeyPBYAAKUIKYVGRW-ZVHZXABRSA-N
XLogP4.89
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

11-[2-(5-Benzylcarbamoyl-benzoimidazol-1-yl)-ethylidene]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10369249
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
(11E)-11-[2-[6-[hydroxy(phenyl)methyl]benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 10051178
1-[(2E)-2-(2-carboxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]benzimidazole-5-carboxylic acid
CID 10071103

Frequently Asked Questions

What is the IUPAC name of (11E)-11-[1-(3H-dioxolo[3,4-f]benzimidazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of (11E)-11-[1-(3H-dioxolo[3,4-f]benzimidazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (CID 19797495) is (11E)-11-[1-(3H-dioxolo[3,4-f]benzimidazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for (11E)-11-[1-(3H-dioxolo[3,4-f]benzimidazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for (11E)-11-[1-(3H-dioxolo[3,4-f]benzimidazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is C/C(=C1/c2ccccc2COc2ccc(C(=O)O)cc21)n1cnc2cc3c(cc21)COO3.
What is the InChIKey of (11E)-11-[1-(3H-dioxolo[3,4-f]benzimidazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is PBYAAKUIKYVGRW-ZVHZXABRSA-N. The full InChI is InChI=1S/C25H18N2O5/c1-14(27-13-26-20-10-23-17(9-21(20)27)12-31-32-23)24-18-5-3-2-4-16(18)11-30-22-7-6-15(25(28)29)8-19(22)24/h2-10,13H,11-12H2,1H3,(H,28,29)/b24-14+.
What are the key properties of (11E)-11-[1-(3H-dioxolo[3,4-f]benzimidazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
(11E)-11-[1-(3H-dioxolo[3,4-f]benzimidazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 426.43 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-[1-(3H-dioxolo[3,4-f]benzimidazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 19797495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).