methyl 5-[2-(difluoromethoxy)-5-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-2-yl]phenoxy]-2-ethylpentaneperoxoate

C33H39F4N3O9 — CID 174981489

IUPACmethyl 5-[2-(difluoromethoxy)-5-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-2-yl]phenoxy]-2-ethylpentaneperoxoate
SMILESCCC(CCCOc1cc(-c2nc(C(=O)NCc3ccc(F)cc3F)c(C(C)NC(=O)OC(C)(C)C)o2)ccc1OC(F)F)C(=O)OOC
InChIInChI=1S/C33H39F4N3O9/c1-7-19(30(42)49-44-6)9-8-14-45-25-15-20(11-13-24(25)46-31(36)37)29-40-26(27(47-29)18(2)39-32(43)48-33(3,4)5)28(41)38-17-21-10-12-22(34)16-23(21)35/h10-13,15-16,18-19,31H,7-9,14,17H2,1-6H3,(H,38,41)(H,39,43)
InChIKeyCKSWIKBTLFEXSC-UHFFFAOYSA-N
MW697.68 g/mol
LogP7.03
Rot. Bonds16

About methyl 5-[2-(difluoromethoxy)-5-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-2-yl]phenoxy]-2-ethylpentaneperoxoate

methyl 5-[2-(difluoromethoxy)-5-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-2-yl]phenoxy]-2-ethylpentaneperoxoate (PubChem CID 174981489) has the molecular formula C33H39F4N3O9 and a molecular weight of 697.68 g/mol. Its IUPAC name is methyl 5-[2-(difluoromethoxy)-5-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-2-yl]phenoxy]-2-ethylpentaneperoxoate.

Molecular Properties

Compound Namemethyl 5-[2-(difluoromethoxy)-5-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-2-yl]phenoxy]-2-ethylpentaneperoxoate
PubChem CID174981489
Molecular FormulaC33H39F4N3O9
Molecular Weight697.68 g/mol
Exact Mass697.26
IUPAC Namemethyl 5-[2-(difluoromethoxy)-5-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-2-yl]phenoxy]-2-ethylpentaneperoxoate
SMILESCCC(CCCOc1cc(-c2nc(C(=O)NCc3ccc(F)cc3F)c(C(C)NC(=O)OC(C)(C)C)o2)ccc1OC(F)F)C(=O)OOC
InChIInChI=1S/C33H39F4N3O9/c1-7-19(30(42)49-44-6)9-8-14-45-25-15-20(11-13-24(25)46-31(36)37)29-40-26(27(47-29)18(2)39-32(43)48-33(3,4)5)28(41)38-17-21-10-12-22(34)16-23(21)35/h10-13,15-16,18-19,31H,7-9,14,17H2,1-6H3,(H,38,41)(H,39,43)
InChIKeyCKSWIKBTLFEXSC-UHFFFAOYSA-N
XLogP7.03
TPSA147.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.68
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze methyl 5-[2-(difluoromethoxy)-5-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-2-yl]phenoxy]-2-ethylpentaneperoxoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(difluoromethoxy)-5-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-2-yl]phenoxy]-2-ethylpentaneperoxoate?
The IUPAC name of methyl 5-[2-(difluoromethoxy)-5-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-2-yl]phenoxy]-2-ethylpentaneperoxoate (CID 174981489) is methyl 5-[2-(difluoromethoxy)-5-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-2-yl]phenoxy]-2-ethylpentaneperoxoate.
What is the SMILES notation for methyl 5-[2-(difluoromethoxy)-5-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-2-yl]phenoxy]-2-ethylpentaneperoxoate?
The canonical SMILES for methyl 5-[2-(difluoromethoxy)-5-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-2-yl]phenoxy]-2-ethylpentaneperoxoate is CCC(CCCOc1cc(-c2nc(C(=O)NCc3ccc(F)cc3F)c(C(C)NC(=O)OC(C)(C)C)o2)ccc1OC(F)F)C(=O)OOC.
What is the InChIKey of methyl 5-[2-(difluoromethoxy)-5-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-2-yl]phenoxy]-2-ethylpentaneperoxoate?
The InChIKey is CKSWIKBTLFEXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F4N3O9/c1-7-19(30(42)49-44-6)9-8-14-45-25-15-20(11-13-24(25)46-31(36)37)29-40-26(27(47-29)18(2)39-32(43)48-33(3,4)5)28(41)38-17-21-10-12-22(34)16-23(21)35/h10-13,15-16,18-19,31H,7-9,14,17H2,1-6H3,(H,38,41)(H,39,43).
What are the key properties of methyl 5-[2-(difluoromethoxy)-5-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-2-yl]phenoxy]-2-ethylpentaneperoxoate?
methyl 5-[2-(difluoromethoxy)-5-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-2-yl]phenoxy]-2-ethylpentaneperoxoate has a molecular weight of 697.68 g/mol, XLogP of 7.03, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(difluoromethoxy)-5-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-2-yl]phenoxy]-2-ethylpentaneperoxoate is sourced from PubChem (CID 174981489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).