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

C24H18N2O4 — CID 10430971

IUPAC(11E)-11-[2-(4-hydroxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3c(O)cccc31)c1ccccc1CO2
InChIInChI=1S/C24H18N2O4/c27-21-7-3-6-20-23(21)25-14-26(20)11-10-18-17-5-2-1-4-16(17)13-30-22-9-8-15(24(28)29)12-19(18)22/h1-10,12,14,27H,11,13H2,(H,28,29)/b18-10+
InChIKeySYAGVTABUOXRSY-VCHYOVAHSA-N
MW398.42 g/mol
LogP4.46
Rot. Bonds3

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

(11E)-11-[2-(4-hydroxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10430971) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is (11E)-11-[2-(4-hydroxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name(11E)-11-[2-(4-hydroxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10430971
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC Name(11E)-11-[2-(4-hydroxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3c(O)cccc31)c1ccccc1CO2
InChIInChI=1S/C24H18N2O4/c27-21-7-3-6-20-23(21)25-14-26(20)11-10-18-17-5-2-1-4-16(17)13-30-22-9-8-15(24(28)29)12-19(18)22/h1-10,12,14,27H,11,13H2,(H,28,29)/b18-10+
InChIKeySYAGVTABUOXRSY-VCHYOVAHSA-N
XLogP4.46
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (11E)-11-[2-(4-hydroxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of (11E)-11-[2-(4-hydroxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (CID 10430971) is (11E)-11-[2-(4-hydroxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for (11E)-11-[2-(4-hydroxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for (11E)-11-[2-(4-hydroxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3c(O)cccc31)c1ccccc1CO2.
What is the InChIKey of (11E)-11-[2-(4-hydroxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is SYAGVTABUOXRSY-VCHYOVAHSA-N. The full InChI is InChI=1S/C24H18N2O4/c27-21-7-3-6-20-23(21)25-14-26(20)11-10-18-17-5-2-1-4-16(17)13-30-22-9-8-15(24(28)29)12-19(18)22/h1-10,12,14,27H,11,13H2,(H,28,29)/b18-10+.
What are the key properties of (11E)-11-[2-(4-hydroxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
(11E)-11-[2-(4-hydroxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 398.42 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-[2-(4-hydroxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10430971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).