4-[(E)-3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-3-hydroxybenzoic acid

C28H26N2O6 — CID 25213966

IUPAC4-[(E)-3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-3-hydroxybenzoic acid
SMILESCCOCCn1c(COc2ccc(/C=C/C(=O)c3ccc(C(=O)O)cc3O)cc2)nc2ccccc21
InChIInChI=1S/C28H26N2O6/c1-2-35-16-15-30-24-6-4-3-5-23(24)29-27(30)18-36-21-11-7-19(8-12-21)9-14-25(31)22-13-10-20(28(33)34)17-26(22)32/h3-14,17,32H,2,15-16,18H2,1H3,(H,33,34)/b14-9+
InChIKeyQSXKFMBAFURSGT-NTEUORMPSA-N
MW486.52 g/mol
LogP4.95
Rot. Bonds11

About 4-[(E)-3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-3-hydroxybenzoic acid

4-[(E)-3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-3-hydroxybenzoic acid (PubChem CID 25213966) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is 4-[(E)-3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-3-hydroxybenzoic acid
PubChem CID25213966
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Name4-[(E)-3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-3-hydroxybenzoic acid
SMILESCCOCCn1c(COc2ccc(/C=C/C(=O)c3ccc(C(=O)O)cc3O)cc2)nc2ccccc21
InChIInChI=1S/C28H26N2O6/c1-2-35-16-15-30-24-6-4-3-5-23(24)29-27(30)18-36-21-11-7-19(8-12-21)9-14-25(31)22-13-10-20(28(33)34)17-26(22)32/h3-14,17,32H,2,15-16,18H2,1H3,(H,33,34)/b14-9+
InChIKeyQSXKFMBAFURSGT-NTEUORMPSA-N
XLogP4.95
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-((6-((3,5-Dimethylpyridin-2-yl)oxy)-1-methyl-1H-benzo[d]imidazol-2-yl)methoxy)benzoic acid
CID 46908905
1-Cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10140778
1-Cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10275979
3-[[6-(2,6-Dimethylpyridin-3-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
CID 137552744
3-[[6-(2,6-Dimethylpyridin-3-yl)oxy-7-fluoranyl-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
CID 137552745
1-{4-[2-(1H-benzimidazol-1-yl)ethoxy]phenyl}-1-propanone hydrochloride
CID 2965954
1-{4-[2-(1H-benzimidazol-1-yl)ethoxy]phenyl}ethanone
CID 583208
11-[2-Benzoimidazol-1-yl-eth-(E)-ylidene]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10249316
6-Bromo-2-[3-(1-methyl-1H-benzoimidazol-2-ylmethoxy)-phenyl]-4-oxo-4H-chromene-8-carboxylic acid
CID 10577476
3-[[6-(2,5-Difluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 25115277
3-[[6-(3-Fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 25115278
3-[[1-Methyl-6-(4-methylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid
CID 25115507

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-3-hydroxybenzoic acid?
The IUPAC name of 4-[(E)-3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-3-hydroxybenzoic acid (CID 25213966) is 4-[(E)-3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-3-hydroxybenzoic acid.
What is the SMILES notation for 4-[(E)-3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-3-hydroxybenzoic acid?
The canonical SMILES for 4-[(E)-3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-3-hydroxybenzoic acid is CCOCCn1c(COc2ccc(/C=C/C(=O)c3ccc(C(=O)O)cc3O)cc2)nc2ccccc21.
What is the InChIKey of 4-[(E)-3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-3-hydroxybenzoic acid?
The InChIKey is QSXKFMBAFURSGT-NTEUORMPSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-2-35-16-15-30-24-6-4-3-5-23(24)29-27(30)18-36-21-11-7-19(8-12-21)9-14-25(31)22-13-10-20(28(33)34)17-26(22)32/h3-14,17,32H,2,15-16,18H2,1H3,(H,33,34)/b14-9+.
What are the key properties of 4-[(E)-3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-3-hydroxybenzoic acid?
4-[(E)-3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-3-hydroxybenzoic acid has a molecular weight of 486.52 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-3-hydroxybenzoic acid is sourced from PubChem (CID 25213966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).