[4-[(Z)-benzimidazol-1-yliminomethyl]-2,6-dimethoxyphenyl] acetate

C18H17N3O4 — CID 9023843

IUPAC[4-[(Z)-benzimidazol-1-yliminomethyl]-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(/C=N\n2cnc3ccccc32)cc(OC)c1OC(C)=O
InChIInChI=1S/C18H17N3O4/c1-12(22)25-18-16(23-2)8-13(9-17(18)24-3)10-20-21-11-19-14-6-4-5-7-15(14)21/h4-11H,1-3H3/b20-10-
InChIKeyVKLMHSSPOWNLJQ-JMIUGGIZSA-N
MW339.35 g/mol
LogP2.86
Rot. Bonds5

About [4-[(Z)-benzimidazol-1-yliminomethyl]-2,6-dimethoxyphenyl] acetate

[4-[(Z)-benzimidazol-1-yliminomethyl]-2,6-dimethoxyphenyl] acetate (PubChem CID 9023843) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is [4-[(Z)-benzimidazol-1-yliminomethyl]-2,6-dimethoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-benzimidazol-1-yliminomethyl]-2,6-dimethoxyphenyl] acetate
PubChem CID9023843
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name[4-[(Z)-benzimidazol-1-yliminomethyl]-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(/C=N\n2cnc3ccccc32)cc(OC)c1OC(C)=O
InChIInChI=1S/C18H17N3O4/c1-12(22)25-18-16(23-2)8-13(9-17(18)24-3)10-20-21-11-19-14-6-4-5-7-15(14)21/h4-11H,1-3H3/b20-10-
InChIKeyVKLMHSSPOWNLJQ-JMIUGGIZSA-N
XLogP2.86
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-benzimidazol-1-yliminomethyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 9023683
[4-[(Z)-benzimidazol-1-yliminomethyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 9023689
methyl 4-[[4-[(Z)-benzimidazol-1-yliminomethyl]-2-methoxyphenoxy]methyl]benzoate
CID 9023669
N-[4-[(Z)-benzimidazol-1-yliminomethyl]phenyl]acetamide
CID 9023565
2-(benzimidazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 1184903
(Z)-N-(benzimidazol-1-yl)-1-naphthalen-2-ylmethanimine
CID 9023831
2-[4-[(Z)-benzimidazol-1-yliminomethyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 9023964
(Z)-N-(benzimidazol-1-yl)-1-(4-propan-2-ylphenyl)methanimine
CID 9023604
[2,6-dimethoxy-4-[(Z)-[(2-methylphenyl)hydrazinylidene]methyl]phenyl] acetate
CID 9014792
(Z)-N-(benzimidazol-1-yl)-1-pyridin-3-ylmethanimine
CID 5422737
[4-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 124556815
1-[3-(2-methoxy-4-prop-1-enylphenoxy)propyl]benzimidazole;oxalic acid
CID 2966036

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-benzimidazol-1-yliminomethyl]-2,6-dimethoxyphenyl] acetate?
The IUPAC name of [4-[(Z)-benzimidazol-1-yliminomethyl]-2,6-dimethoxyphenyl] acetate (CID 9023843) is [4-[(Z)-benzimidazol-1-yliminomethyl]-2,6-dimethoxyphenyl] acetate.
What is the SMILES notation for [4-[(Z)-benzimidazol-1-yliminomethyl]-2,6-dimethoxyphenyl] acetate?
The canonical SMILES for [4-[(Z)-benzimidazol-1-yliminomethyl]-2,6-dimethoxyphenyl] acetate is COc1cc(/C=N\n2cnc3ccccc32)cc(OC)c1OC(C)=O.
What is the InChIKey of [4-[(Z)-benzimidazol-1-yliminomethyl]-2,6-dimethoxyphenyl] acetate?
The InChIKey is VKLMHSSPOWNLJQ-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-12(22)25-18-16(23-2)8-13(9-17(18)24-3)10-20-21-11-19-14-6-4-5-7-15(14)21/h4-11H,1-3H3/b20-10-.
What are the key properties of [4-[(Z)-benzimidazol-1-yliminomethyl]-2,6-dimethoxyphenyl] acetate?
[4-[(Z)-benzimidazol-1-yliminomethyl]-2,6-dimethoxyphenyl] acetate has a molecular weight of 339.35 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-benzimidazol-1-yliminomethyl]-2,6-dimethoxyphenyl] acetate is sourced from PubChem (CID 9023843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).