ethyl 4-fluoro-3-(3-morpholin-4-ylpropoxy)benzoate

C16H22FNO4 — CID 59198202

IUPACethyl 4-fluoro-3-(3-morpholin-4-ylpropoxy)benzoate
SMILESCCOC(=O)c1ccc(F)c(OCCCN2CCOCC2)c1
InChIInChI=1S/C16H22FNO4/c1-2-21-16(19)13-4-5-14(17)15(12-13)22-9-3-6-18-7-10-20-11-8-18/h4-5,12H,2-3,6-11H2,1H3
InChIKeyUOVYTVGHUCOJIG-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.10
Rot. Bonds7

About ethyl 4-fluoro-3-(3-morpholin-4-ylpropoxy)benzoate

ethyl 4-fluoro-3-(3-morpholin-4-ylpropoxy)benzoate (PubChem CID 59198202) has the molecular formula C16H22FNO4 and a molecular weight of 311.35 g/mol. Its IUPAC name is ethyl 4-fluoro-3-(3-morpholin-4-ylpropoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-fluoro-3-(3-morpholin-4-ylpropoxy)benzoate
PubChem CID59198202
Molecular FormulaC16H22FNO4
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Nameethyl 4-fluoro-3-(3-morpholin-4-ylpropoxy)benzoate
SMILESCCOC(=O)c1ccc(F)c(OCCCN2CCOCC2)c1
InChIInChI=1S/C16H22FNO4/c1-2-21-16(19)13-4-5-14(17)15(12-13)22-9-3-6-18-7-10-20-11-8-18/h4-5,12H,2-3,6-11H2,1H3
InChIKeyUOVYTVGHUCOJIG-UHFFFAOYSA-N
XLogP2.10
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-3-(3-morpholin-4-ylpropoxy)benzoate?
The IUPAC name of ethyl 4-fluoro-3-(3-morpholin-4-ylpropoxy)benzoate (CID 59198202) is ethyl 4-fluoro-3-(3-morpholin-4-ylpropoxy)benzoate.
What is the SMILES notation for ethyl 4-fluoro-3-(3-morpholin-4-ylpropoxy)benzoate?
The canonical SMILES for ethyl 4-fluoro-3-(3-morpholin-4-ylpropoxy)benzoate is CCOC(=O)c1ccc(F)c(OCCCN2CCOCC2)c1.
What is the InChIKey of ethyl 4-fluoro-3-(3-morpholin-4-ylpropoxy)benzoate?
The InChIKey is UOVYTVGHUCOJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO4/c1-2-21-16(19)13-4-5-14(17)15(12-13)22-9-3-6-18-7-10-20-11-8-18/h4-5,12H,2-3,6-11H2,1H3.
What are the key properties of ethyl 4-fluoro-3-(3-morpholin-4-ylpropoxy)benzoate?
ethyl 4-fluoro-3-(3-morpholin-4-ylpropoxy)benzoate has a molecular weight of 311.35 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-3-(3-morpholin-4-ylpropoxy)benzoate is sourced from PubChem (CID 59198202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).