[4-[(Z)-benzimidazol-1-yliminomethyl]-2-methoxyphenyl] 4-fluorobenzoate

C22H16FN3O3 — CID 9023689

IUPAC[4-[(Z)-benzimidazol-1-yliminomethyl]-2-methoxyphenyl] 4-fluorobenzoate
SMILESCOc1cc(/C=N\n2cnc3ccccc32)ccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H16FN3O3/c1-28-21-12-15(13-25-26-14-24-18-4-2-3-5-19(18)26)6-11-20(21)29-22(27)16-7-9-17(23)10-8-16/h2-14H,1H3/b25-13-
InChIKeyQGRMQQLQWLROPV-MXAYSNPKSA-N
MW389.39 g/mol
LogP4.29
Rot. Bonds5

About [4-[(Z)-benzimidazol-1-yliminomethyl]-2-methoxyphenyl] 4-fluorobenzoate

[4-[(Z)-benzimidazol-1-yliminomethyl]-2-methoxyphenyl] 4-fluorobenzoate (PubChem CID 9023689) has the molecular formula C22H16FN3O3 and a molecular weight of 389.39 g/mol. Its IUPAC name is [4-[(Z)-benzimidazol-1-yliminomethyl]-2-methoxyphenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-benzimidazol-1-yliminomethyl]-2-methoxyphenyl] 4-fluorobenzoate
PubChem CID9023689
Molecular FormulaC22H16FN3O3
Molecular Weight389.39 g/mol
Exact Mass389.12
IUPAC Name[4-[(Z)-benzimidazol-1-yliminomethyl]-2-methoxyphenyl] 4-fluorobenzoate
SMILESCOc1cc(/C=N\n2cnc3ccccc32)ccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H16FN3O3/c1-28-21-12-15(13-25-26-14-24-18-4-2-3-5-19(18)26)6-11-20(21)29-22(27)16-7-9-17(23)10-8-16/h2-14H,1H3/b25-13-
InChIKeyQGRMQQLQWLROPV-MXAYSNPKSA-N
XLogP4.29
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
methyl 4-[[4-[(Z)-benzimidazol-1-yliminomethyl]-2-methoxyphenoxy]methyl]benzoate
CID 9023669
[2-methoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-fluorobenzoate
CID 5134340
[4-[(Z)-benzimidazol-1-yliminomethyl]-2,6-dimethoxyphenyl] acetate
CID 9023843
[4-[(Z)-(dimethylhydrazinylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 6297666
[4-[(dimethylhydrazinylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 5195139
[4-[(2-chlorophenyl)iminomethyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 7179994
(4-formyl-2-methoxyphenyl) 4-fluorobenzoate
CID 766120
[2-methoxy-4-[(E)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate
CID 6908774
[2-methoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-bromobenzoate
CID 126140783
[2-methoxy-4-[(phthalazin-1-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate
CID 6788421
[2-methoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] pyridine-4-carboxylate
CID 881723

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-benzimidazol-1-yliminomethyl]-2-methoxyphenyl] 4-fluorobenzoate?
The IUPAC name of [4-[(Z)-benzimidazol-1-yliminomethyl]-2-methoxyphenyl] 4-fluorobenzoate (CID 9023689) is [4-[(Z)-benzimidazol-1-yliminomethyl]-2-methoxyphenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-[(Z)-benzimidazol-1-yliminomethyl]-2-methoxyphenyl] 4-fluorobenzoate?
The canonical SMILES for [4-[(Z)-benzimidazol-1-yliminomethyl]-2-methoxyphenyl] 4-fluorobenzoate is COc1cc(/C=N\n2cnc3ccccc32)ccc1OC(=O)c1ccc(F)cc1.
What is the InChIKey of [4-[(Z)-benzimidazol-1-yliminomethyl]-2-methoxyphenyl] 4-fluorobenzoate?
The InChIKey is QGRMQQLQWLROPV-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H16FN3O3/c1-28-21-12-15(13-25-26-14-24-18-4-2-3-5-19(18)26)6-11-20(21)29-22(27)16-7-9-17(23)10-8-16/h2-14H,1H3/b25-13-.
What are the key properties of [4-[(Z)-benzimidazol-1-yliminomethyl]-2-methoxyphenyl] 4-fluorobenzoate?
[4-[(Z)-benzimidazol-1-yliminomethyl]-2-methoxyphenyl] 4-fluorobenzoate has a molecular weight of 389.39 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-benzimidazol-1-yliminomethyl]-2-methoxyphenyl] 4-fluorobenzoate is sourced from PubChem (CID 9023689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).