methyl 4-[(4-cyclohexylphenyl)iminomethyl]benzoate

C21H23NO2 — CID 67483323

IUPACmethyl 4-[(4-cyclohexylphenyl)iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C21H23NO2/c1-24-21(23)19-9-7-16(8-10-19)15-22-20-13-11-18(12-14-20)17-5-3-2-4-6-17/h7-15,17H,2-6H2,1H3/b22-15+
InChIKeyQUITVHGBKGDDGX-PXLXIMEGSA-N
MW321.42 g/mol
LogP5.27
Rot. Bonds4

About methyl 4-[(4-cyclohexylphenyl)iminomethyl]benzoate

methyl 4-[(4-cyclohexylphenyl)iminomethyl]benzoate (PubChem CID 67483323) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is methyl 4-[(4-cyclohexylphenyl)iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-cyclohexylphenyl)iminomethyl]benzoate
PubChem CID67483323
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Namemethyl 4-[(4-cyclohexylphenyl)iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C21H23NO2/c1-24-21(23)19-9-7-16(8-10-19)15-22-20-13-11-18(12-14-20)17-5-3-2-4-6-17/h7-15,17H,2-6H2,1H3/b22-15+
InChIKeyQUITVHGBKGDDGX-PXLXIMEGSA-N
XLogP5.27
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.42
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate
CID 67375575
methyl 4-[[4-[2-[4-[(4-methoxycarbonylphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]benzoate
CID 2642368
methyl 4-[(4-cyclohexylanilino)methyl]benzoate;methyl 4-formylbenzoate
CID 87417840
methane;methyl formate;methyl 4-[(4-methylphenyl)iminomethyl]benzoate
CID 160768273
methyl 4-[(Z)-(cyclohexanecarbonylhydrazinylidene)methyl]benzoate
CID 6020609
methyl 4-[(4-cyclohexylphenyl)methylamino]benzoate
CID 67485130
methyl 4-[(4-cyclohexylphenoxy)methyl]benzoate
CID 925837
methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate
CID 102441391
ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate
CID 144872712
(4-methoxyphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate
CID 102302326
methyl 4-[(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate
CID 950148
methyl 3-cyclohexylbenzoate
CID 67160762

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-cyclohexylphenyl)iminomethyl]benzoate?
The IUPAC name of methyl 4-[(4-cyclohexylphenyl)iminomethyl]benzoate (CID 67483323) is methyl 4-[(4-cyclohexylphenyl)iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(4-cyclohexylphenyl)iminomethyl]benzoate?
The canonical SMILES for methyl 4-[(4-cyclohexylphenyl)iminomethyl]benzoate is COC(=O)c1ccc(/C=N/c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of methyl 4-[(4-cyclohexylphenyl)iminomethyl]benzoate?
The InChIKey is QUITVHGBKGDDGX-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H23NO2/c1-24-21(23)19-9-7-16(8-10-19)15-22-20-13-11-18(12-14-20)17-5-3-2-4-6-17/h7-15,17H,2-6H2,1H3/b22-15+.
What are the key properties of methyl 4-[(4-cyclohexylphenyl)iminomethyl]benzoate?
methyl 4-[(4-cyclohexylphenyl)iminomethyl]benzoate has a molecular weight of 321.42 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-cyclohexylphenyl)iminomethyl]benzoate is sourced from PubChem (CID 67483323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).