methyl 4-(cyclohexylmethoxyiminomethyl)-2-(2-methylphenyl)benzoate

C23H27NO3 — CID 90995062

IUPACmethyl 4-(cyclohexylmethoxyiminomethyl)-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(C=NOCC2CCCCC2)cc1-c1ccccc1C
InChIInChI=1S/C23H27NO3/c1-17-8-6-7-11-20(17)22-14-19(12-13-21(22)23(25)26-2)15-24-27-16-18-9-4-3-5-10-18/h6-8,11-15,18H,3-5,9-10,16H2,1-2H3
InChIKeyVGNBGTWOBGOLTJ-UHFFFAOYSA-N
MW365.47 g/mol
LogP5.38
Rot. Bonds6

About methyl 4-(cyclohexylmethoxyiminomethyl)-2-(2-methylphenyl)benzoate

methyl 4-(cyclohexylmethoxyiminomethyl)-2-(2-methylphenyl)benzoate (PubChem CID 90995062) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is methyl 4-(cyclohexylmethoxyiminomethyl)-2-(2-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(cyclohexylmethoxyiminomethyl)-2-(2-methylphenyl)benzoate
PubChem CID90995062
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Namemethyl 4-(cyclohexylmethoxyiminomethyl)-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(C=NOCC2CCCCC2)cc1-c1ccccc1C
InChIInChI=1S/C23H27NO3/c1-17-8-6-7-11-20(17)22-14-19(12-13-21(22)23(25)26-2)15-24-27-16-18-9-4-3-5-10-18/h6-8,11-15,18H,3-5,9-10,16H2,1-2H3
InChIKeyVGNBGTWOBGOLTJ-UHFFFAOYSA-N
XLogP5.38
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.47
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
CID 59949039
methyl 4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoate
CID 20649177
methyl 4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
CID 59949640
methyl 4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoate
CID 90897332
methyl 4-cyano-2-(2-methylphenyl)benzoate
CID 11615778
methyl 4-[[(2S)-3-cyclohexyl-1-oxo-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
CID 59949354
methyl 2-(2-methylphenyl)-4-(3-oxopropyl)benzoate
CID 57234308
methyl 4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoate
CID 59949296
methyl 4-[[butylsulfonyl(4-cyclohexylbutyl)amino]methyl]-2-(2-methylphenyl)benzoate
CID 20699904
methyl 4-butoxy-2-(2-methylphenyl)benzoate
CID 139771963
4-[[(2R)-3-cyclohexyl-2-hydroxypropoxy]methyl]-2-(2-methylphenyl)benzoic acid
CID 70222866
methyl 4-acetamido-2-(cyclohexylmethoxy)benzoate
CID 141315431

Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyclohexylmethoxyiminomethyl)-2-(2-methylphenyl)benzoate?
The IUPAC name of methyl 4-(cyclohexylmethoxyiminomethyl)-2-(2-methylphenyl)benzoate (CID 90995062) is methyl 4-(cyclohexylmethoxyiminomethyl)-2-(2-methylphenyl)benzoate.
What is the SMILES notation for methyl 4-(cyclohexylmethoxyiminomethyl)-2-(2-methylphenyl)benzoate?
The canonical SMILES for methyl 4-(cyclohexylmethoxyiminomethyl)-2-(2-methylphenyl)benzoate is COC(=O)c1ccc(C=NOCC2CCCCC2)cc1-c1ccccc1C.
What is the InChIKey of methyl 4-(cyclohexylmethoxyiminomethyl)-2-(2-methylphenyl)benzoate?
The InChIKey is VGNBGTWOBGOLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-17-8-6-7-11-20(17)22-14-19(12-13-21(22)23(25)26-2)15-24-27-16-18-9-4-3-5-10-18/h6-8,11-15,18H,3-5,9-10,16H2,1-2H3.
What are the key properties of methyl 4-(cyclohexylmethoxyiminomethyl)-2-(2-methylphenyl)benzoate?
methyl 4-(cyclohexylmethoxyiminomethyl)-2-(2-methylphenyl)benzoate has a molecular weight of 365.47 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyclohexylmethoxyiminomethyl)-2-(2-methylphenyl)benzoate is sourced from PubChem (CID 90995062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).