[4-[(4-fluorophenyl)iminomethyl]phenyl] 4-cyanobenzoate

C21H13FN2O2 — CID 102305247

IUPAC[4-[(4-fluorophenyl)iminomethyl]phenyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C21H13FN2O2/c22-18-7-9-19(10-8-18)24-14-16-3-11-20(12-4-16)26-21(25)17-5-1-15(13-23)2-6-17/h1-12,14H/b24-14+
InChIKeyPZUDZDABERFEJS-ZVHZXABRSA-N
MW344.35 g/mol
LogP4.67
Rot. Bonds4

About [4-[(4-fluorophenyl)iminomethyl]phenyl] 4-cyanobenzoate

[4-[(4-fluorophenyl)iminomethyl]phenyl] 4-cyanobenzoate (PubChem CID 102305247) has the molecular formula C21H13FN2O2 and a molecular weight of 344.35 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)iminomethyl]phenyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)iminomethyl]phenyl] 4-cyanobenzoate
PubChem CID102305247
Molecular FormulaC21H13FN2O2
Molecular Weight344.35 g/mol
Exact Mass344.10
IUPAC Name[4-[(4-fluorophenyl)iminomethyl]phenyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C21H13FN2O2/c22-18-7-9-19(10-8-18)24-14-16-3-11-20(12-4-16)26-21(25)17-5-1-15(13-23)2-6-17/h1-12,14H/b24-14+
InChIKeyPZUDZDABERFEJS-ZVHZXABRSA-N
XLogP4.67
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4-cyanophenyl)methylideneamino]phenyl] 4-(trifluoromethyl)benzoate
CID 102302311
[4-[(4-cyanophenyl)iminomethyl]phenyl] 4-hexylbenzoate
CID 4623457
[4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-hydroxybenzoate
CID 102453857
(4-methoxyphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate
CID 102302326
(4-methoxyphenyl) 4-[(4-methylphenyl)methylideneamino]benzoate
CID 102302331
[4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]phenyl] 4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]benzoate
CID 101122145
(4-ethenylphenyl) 4-(4-cyanophenyl)benzoate
CID 134412865
[4-[(4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate
CID 102305242
[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106
[4-[(4-methylphenyl)iminomethyl]phenyl] 4-(trifluoromethyl)benzoate
CID 102305246
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254
[4-[(4-cyanophenyl)methylideneamino]phenyl] octanoate
CID 71380754

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)iminomethyl]phenyl] 4-cyanobenzoate?
The IUPAC name of [4-[(4-fluorophenyl)iminomethyl]phenyl] 4-cyanobenzoate (CID 102305247) is [4-[(4-fluorophenyl)iminomethyl]phenyl] 4-cyanobenzoate.
What is the SMILES notation for [4-[(4-fluorophenyl)iminomethyl]phenyl] 4-cyanobenzoate?
The canonical SMILES for [4-[(4-fluorophenyl)iminomethyl]phenyl] 4-cyanobenzoate is N#Cc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(F)cc3)cc2)cc1.
What is the InChIKey of [4-[(4-fluorophenyl)iminomethyl]phenyl] 4-cyanobenzoate?
The InChIKey is PZUDZDABERFEJS-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H13FN2O2/c22-18-7-9-19(10-8-18)24-14-16-3-11-20(12-4-16)26-21(25)17-5-1-15(13-23)2-6-17/h1-12,14H/b24-14+.
What are the key properties of [4-[(4-fluorophenyl)iminomethyl]phenyl] 4-cyanobenzoate?
[4-[(4-fluorophenyl)iminomethyl]phenyl] 4-cyanobenzoate has a molecular weight of 344.35 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)iminomethyl]phenyl] 4-cyanobenzoate is sourced from PubChem (CID 102305247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).