methyl 4-[2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl]benzoate

C20H20FNO4 — CID 45207715

IUPACmethyl 4-[2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCOC(Cc3cccc(F)c3)C2)cc1
InChIInChI=1S/C20H20FNO4/c1-25-20(24)16-7-5-15(6-8-16)19(23)22-9-10-26-18(13-22)12-14-3-2-4-17(21)11-14/h2-8,11,18H,9-10,12-13H2,1H3
InChIKeyDEVFZILUJNPUFD-UHFFFAOYSA-N
MW357.38 g/mol
LogP2.70
Rot. Bonds4

About methyl 4-[2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl]benzoate

methyl 4-[2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl]benzoate (PubChem CID 45207715) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is methyl 4-[2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl]benzoate
PubChem CID45207715
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Namemethyl 4-[2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCOC(Cc3cccc(F)c3)C2)cc1
InChIInChI=1S/C20H20FNO4/c1-25-20(24)16-7-5-15(6-8-16)19(23)22-9-10-26-18(13-22)12-14-3-2-4-17(21)11-14/h2-8,11,18H,9-10,12-13H2,1H3
InChIKeyDEVFZILUJNPUFD-UHFFFAOYSA-N
XLogP2.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl]benzoate?
The IUPAC name of methyl 4-[2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl]benzoate (CID 45207715) is methyl 4-[2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl]benzoate?
The canonical SMILES for methyl 4-[2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCOC(Cc3cccc(F)c3)C2)cc1.
What is the InChIKey of methyl 4-[2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl]benzoate?
The InChIKey is DEVFZILUJNPUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO4/c1-25-20(24)16-7-5-15(6-8-16)19(23)22-9-10-26-18(13-22)12-14-3-2-4-17(21)11-14/h2-8,11,18H,9-10,12-13H2,1H3.
What are the key properties of methyl 4-[2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl]benzoate?
methyl 4-[2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl]benzoate has a molecular weight of 357.38 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl]benzoate is sourced from PubChem (CID 45207715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).