methyl 2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoate

C21H23FN2O4 — CID 72793022

IUPACmethyl 2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NC1CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C21H23FN2O4/c1-27-20(25)18-4-2-3-5-19(18)24-21(26)23-15-8-12-17(13-9-15)28-16-10-6-14(22)7-11-16/h2-7,10-11,15,17H,8-9,12-13H2,1H3,(H2,23,24,26)
InChIKeyBUGLXIOTHISLCJ-UHFFFAOYSA-N
MW386.42 g/mol
LogP4.12
Rot. Bonds5

About methyl 2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoate

methyl 2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoate (PubChem CID 72793022) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is methyl 2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoate
PubChem CID72793022
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Namemethyl 2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NC1CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C21H23FN2O4/c1-27-20(25)18-4-2-3-5-19(18)24-21(26)23-15-8-12-17(13-9-15)28-16-10-6-14(22)7-11-16/h2-7,10-11,15,17H,8-9,12-13H2,1H3,(H2,23,24,26)
InChIKeyBUGLXIOTHISLCJ-UHFFFAOYSA-N
XLogP4.12
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoate?
The IUPAC name of methyl 2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoate (CID 72793022) is methyl 2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoate?
The canonical SMILES for methyl 2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)NC1CCC(Oc2ccc(F)cc2)CC1.
What is the InChIKey of methyl 2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoate?
The InChIKey is BUGLXIOTHISLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-27-20(25)18-4-2-3-5-19(18)24-21(26)23-15-8-12-17(13-9-15)28-16-10-6-14(22)7-11-16/h2-7,10-11,15,17H,8-9,12-13H2,1H3,(H2,23,24,26).
What are the key properties of methyl 2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoate?
methyl 2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoate has a molecular weight of 386.42 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoate is sourced from PubChem (CID 72793022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).