methyl 2-[4-[3-(cyclohexylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoate

C23H26FNO4 — CID 90036113

IUPACmethyl 2-[4-[3-(cyclohexylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c(F)c1
InChIInChI=1S/C23H26FNO4/c1-15(22(26)28-2)16-11-12-20(21(24)14-16)17-7-6-10-19(13-17)29-23(27)25-18-8-4-3-5-9-18/h6-7,10-15,18H,3-5,8-9H2,1-2H3,(H,25,27)
InChIKeyJQGLJGXWAKZKIT-UHFFFAOYSA-N
MW399.46 g/mol
LogP5.19
Rot. Bonds5

About methyl 2-[4-[3-(cyclohexylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoate

methyl 2-[4-[3-(cyclohexylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoate (PubChem CID 90036113) has the molecular formula C23H26FNO4 and a molecular weight of 399.46 g/mol. Its IUPAC name is methyl 2-[4-[3-(cyclohexylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(cyclohexylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoate
PubChem CID90036113
Molecular FormulaC23H26FNO4
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Namemethyl 2-[4-[3-(cyclohexylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c(F)c1
InChIInChI=1S/C23H26FNO4/c1-15(22(26)28-2)16-11-12-20(21(24)14-16)17-7-6-10-19(13-17)29-23(27)25-18-8-4-3-5-9-18/h6-7,10-15,18H,3-5,8-9H2,1-2H3,(H,25,27)
InChIKeyJQGLJGXWAKZKIT-UHFFFAOYSA-N
XLogP5.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.46
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-(2-cyclohexylethylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid
CID 73054546
(3-phenylphenyl) N-cyclopentylcarbamate
CID 24881674
methyl 2-[4-(4-acetyloxyphenyl)-3-fluorophenyl]propanoate
CID 18693708
[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] N-cyclohexylcarbamate
CID 69174143
[3-[3-(2-hydroxyethyl)phenyl]phenyl] N-cyclohexylcarbamate
CID 11405051
[3-(3-formamidophenyl)phenyl] N-cyclohexylcarbamate
CID 87277524
phenyl N-cyclooctylcarbamate
CID 60636968
[3-(1,3-oxazol-4-yl)phenyl] N-cyclohexylcarbamate
CID 69173921
2,3-dihydro-1H-inden-5-yl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 69402955
[3-(3-carbamoylphenyl)-4-(dihydroxymethyl)phenyl] N-cyclohexylcarbamate
CID 126735819
benzyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 16753995
2-[3-fluoro-4-[3-(4-phenylbutanoyloxy)phenyl]phenyl]propanoic acid
CID 148875108

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(cyclohexylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoate?
The IUPAC name of methyl 2-[4-[3-(cyclohexylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoate (CID 90036113) is methyl 2-[4-[3-(cyclohexylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoate.
What is the SMILES notation for methyl 2-[4-[3-(cyclohexylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoate?
The canonical SMILES for methyl 2-[4-[3-(cyclohexylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoate is COC(=O)C(C)c1ccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c(F)c1.
What is the InChIKey of methyl 2-[4-[3-(cyclohexylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoate?
The InChIKey is JQGLJGXWAKZKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO4/c1-15(22(26)28-2)16-11-12-20(21(24)14-16)17-7-6-10-19(13-17)29-23(27)25-18-8-4-3-5-9-18/h6-7,10-15,18H,3-5,8-9H2,1-2H3,(H,25,27).
What are the key properties of methyl 2-[4-[3-(cyclohexylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoate?
methyl 2-[4-[3-(cyclohexylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoate has a molecular weight of 399.46 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(cyclohexylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoate is sourced from PubChem (CID 90036113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).