methyl 4-fluoro-2-methoxy-5-morpholin-4-ylbenzoate

C13H16FNO4 — CID 22093490

IUPACmethyl 4-fluoro-2-methoxy-5-morpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(N2CCOCC2)c(F)cc1OC
InChIInChI=1S/C13H16FNO4/c1-17-12-8-10(14)11(7-9(12)13(16)18-2)15-3-5-19-6-4-15/h7-8H,3-6H2,1-2H3
InChIKeyKBBBDZRTEJJXDW-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.46
Rot. Bonds3

About methyl 4-fluoro-2-methoxy-5-morpholin-4-ylbenzoate

methyl 4-fluoro-2-methoxy-5-morpholin-4-ylbenzoate (PubChem CID 22093490) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is methyl 4-fluoro-2-methoxy-5-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-methoxy-5-morpholin-4-ylbenzoate
PubChem CID22093490
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Namemethyl 4-fluoro-2-methoxy-5-morpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(N2CCOCC2)c(F)cc1OC
InChIInChI=1S/C13H16FNO4/c1-17-12-8-10(14)11(7-9(12)13(16)18-2)15-3-5-19-6-4-15/h7-8H,3-6H2,1-2H3
InChIKeyKBBBDZRTEJJXDW-UHFFFAOYSA-N
XLogP1.46
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-methoxy-5-morpholin-4-ylbenzoate?
The IUPAC name of methyl 4-fluoro-2-methoxy-5-morpholin-4-ylbenzoate (CID 22093490) is methyl 4-fluoro-2-methoxy-5-morpholin-4-ylbenzoate.
What is the SMILES notation for methyl 4-fluoro-2-methoxy-5-morpholin-4-ylbenzoate?
The canonical SMILES for methyl 4-fluoro-2-methoxy-5-morpholin-4-ylbenzoate is COC(=O)c1cc(N2CCOCC2)c(F)cc1OC.
What is the InChIKey of methyl 4-fluoro-2-methoxy-5-morpholin-4-ylbenzoate?
The InChIKey is KBBBDZRTEJJXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-17-12-8-10(14)11(7-9(12)13(16)18-2)15-3-5-19-6-4-15/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 4-fluoro-2-methoxy-5-morpholin-4-ylbenzoate?
methyl 4-fluoro-2-methoxy-5-morpholin-4-ylbenzoate has a molecular weight of 269.27 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-methoxy-5-morpholin-4-ylbenzoate is sourced from PubChem (CID 22093490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).