tert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate

C22H24ClF2NO4 — CID 72634623

IUPACtert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(C(Oc2ccc(F)cc2Cl)c2cccc(F)c2)C1
InChIInChI=1S/C22H24ClF2NO4/c1-22(2,3)30-21(27)26-9-10-28-19(13-26)20(14-5-4-6-15(24)11-14)29-18-8-7-16(25)12-17(18)23/h4-8,11-12,19-20H,9-10,13H2,1-3H3
InChIKeyJUSVOUQULFYRCV-UHFFFAOYSA-N
MW439.89 g/mol
LogP5.37
Rot. Bonds4

About tert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate

tert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate (PubChem CID 72634623) has the molecular formula C22H24ClF2NO4 and a molecular weight of 439.89 g/mol. Its IUPAC name is tert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate
PubChem CID72634623
Molecular FormulaC22H24ClF2NO4
Molecular Weight439.89 g/mol
Exact Mass439.14
IUPAC Nametert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(C(Oc2ccc(F)cc2Cl)c2cccc(F)c2)C1
InChIInChI=1S/C22H24ClF2NO4/c1-22(2,3)30-21(27)26-9-10-28-19(13-26)20(14-5-4-6-15(24)11-14)29-18-8-7-16(25)12-17(18)23/h4-8,11-12,19-20H,9-10,13H2,1-3H3
InChIKeyJUSVOUQULFYRCV-UHFFFAOYSA-N
XLogP5.37
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.89
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate (CID 72634623) is tert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(C(Oc2ccc(F)cc2Cl)c2cccc(F)c2)C1.
What is the InChIKey of tert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate?
The InChIKey is JUSVOUQULFYRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF2NO4/c1-22(2,3)30-21(27)26-9-10-28-19(13-26)20(14-5-4-6-15(24)11-14)29-18-8-7-16(25)12-17(18)23/h4-8,11-12,19-20H,9-10,13H2,1-3H3.
What are the key properties of tert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate?
tert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate has a molecular weight of 439.89 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate is sourced from PubChem (CID 72634623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).