2-(4-methoxyphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C20H22FNO7S — CID 2640648

IUPAC2-(4-methoxyphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(OCCOC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C20H22FNO7S/c1-26-16-3-5-17(6-4-16)28-12-13-29-20(23)15-2-7-18(21)19(14-15)30(24,25)22-8-10-27-11-9-22/h2-7,14H,8-13H2,1H3
InChIKeyQIWKCFRPCIXATF-UHFFFAOYSA-N
MW439.46 g/mol
LogP2.09
Rot. Bonds8

About 2-(4-methoxyphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

2-(4-methoxyphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2640648) has the molecular formula C20H22FNO7S and a molecular weight of 439.46 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID2640648
Molecular FormulaC20H22FNO7S
Molecular Weight439.46 g/mol
Exact Mass439.11
IUPAC Name2-(4-methoxyphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(OCCOC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C20H22FNO7S/c1-26-16-3-5-17(6-4-16)28-12-13-29-20(23)15-2-7-18(21)19(14-15)30(24,25)22-8-10-27-11-9-22/h2-7,14H,8-13H2,1H3
InChIKeyQIWKCFRPCIXATF-UHFFFAOYSA-N
XLogP2.09
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(4-methoxyphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of 2-(4-methoxyphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 2640648) is 2-(4-methoxyphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for 2-(4-methoxyphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for 2-(4-methoxyphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is COc1ccc(OCCOC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is QIWKCFRPCIXATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO7S/c1-26-16-3-5-17(6-4-16)28-12-13-29-20(23)15-2-7-18(21)19(14-15)30(24,25)22-8-10-27-11-9-22/h2-7,14H,8-13H2,1H3.
What are the key properties of 2-(4-methoxyphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
2-(4-methoxyphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 439.46 g/mol, XLogP of 2.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2640648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).