methyl 4-acetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate

C17H18F3NO7 — CID 142425418

IUPACmethyl 4-acetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate
SMILESCOC(=O)C1CC(OC(C)=O)CC(Oc2ccc(C(F)(F)F)cc2NC=O)O1
InChIInChI=1S/C17H18F3NO7/c1-9(23)26-11-6-14(16(24)25-2)28-15(7-11)27-13-4-3-10(17(18,19)20)5-12(13)21-8-22/h3-5,8,11,14-15H,6-7H2,1-2H3,(H,21,22)
InChIKeyLVDUYBDHYLPXII-UHFFFAOYSA-N
MW405.33 g/mol
LogP2.26
Rot. Bonds6

About methyl 4-acetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate

methyl 4-acetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate (PubChem CID 142425418) has the molecular formula C17H18F3NO7 and a molecular weight of 405.33 g/mol. Its IUPAC name is methyl 4-acetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate
PubChem CID142425418
Molecular FormulaC17H18F3NO7
Molecular Weight405.33 g/mol
Exact Mass405.10
IUPAC Namemethyl 4-acetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate
SMILESCOC(=O)C1CC(OC(C)=O)CC(Oc2ccc(C(F)(F)F)cc2NC=O)O1
InChIInChI=1S/C17H18F3NO7/c1-9(23)26-11-6-14(16(24)25-2)28-15(7-11)27-13-4-3-10(17(18,19)20)5-12(13)21-8-22/h3-5,8,11,14-15H,6-7H2,1-2H3,(H,21,22)
InChIKeyLVDUYBDHYLPXII-UHFFFAOYSA-N
XLogP2.26
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate?
The IUPAC name of methyl 4-acetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate (CID 142425418) is methyl 4-acetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl 4-acetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl 4-acetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate is COC(=O)C1CC(OC(C)=O)CC(Oc2ccc(C(F)(F)F)cc2NC=O)O1.
What is the InChIKey of methyl 4-acetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate?
The InChIKey is LVDUYBDHYLPXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO7/c1-9(23)26-11-6-14(16(24)25-2)28-15(7-11)27-13-4-3-10(17(18,19)20)5-12(13)21-8-22/h3-5,8,11,14-15H,6-7H2,1-2H3,(H,21,22).
What are the key properties of methyl 4-acetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate?
methyl 4-acetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate has a molecular weight of 405.33 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 142425418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).