ethane;methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-[4-(trifluoromethoxy)phenoxy]benzoate

C24H29F3O6 — CID 142516862

IUPACethane;methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-[4-(trifluoromethoxy)phenoxy]benzoate
SMILESCC.COC(=O)c1c(CCC(=O)OC(C)(C)C)cccc1Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H23F3O6.C2H6/c1-21(2,3)31-18(26)13-8-14-6-5-7-17(19(14)20(27)28-4)29-15-9-11-16(12-10-15)30-22(23,24)25;1-2/h5-7,9-12H,8,13H2,1-4H3;1-2H3
InChIKeyPLDFOMQKGSUTDE-UHFFFAOYSA-N
MW470.48 g/mol
LogP6.46
Rot. Bonds7

About ethane;methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-[4-(trifluoromethoxy)phenoxy]benzoate

ethane;methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-[4-(trifluoromethoxy)phenoxy]benzoate (PubChem CID 142516862) has the molecular formula C24H29F3O6 and a molecular weight of 470.48 g/mol. Its IUPAC name is ethane;methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-[4-(trifluoromethoxy)phenoxy]benzoate.

Molecular Properties

Compound Nameethane;methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-[4-(trifluoromethoxy)phenoxy]benzoate
PubChem CID142516862
Molecular FormulaC24H29F3O6
Molecular Weight470.48 g/mol
Exact Mass470.19
IUPAC Nameethane;methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-[4-(trifluoromethoxy)phenoxy]benzoate
SMILESCC.COC(=O)c1c(CCC(=O)OC(C)(C)C)cccc1Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H23F3O6.C2H6/c1-21(2,3)31-18(26)13-8-14-6-5-7-17(19(14)20(27)28-4)29-15-9-11-16(12-10-15)30-22(23,24)25;1-2/h5-7,9-12H,8,13H2,1-4H3;1-2H3
InChIKeyPLDFOMQKGSUTDE-UHFFFAOYSA-N
XLogP6.46
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.48
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethane;methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-[4-(trifluoromethoxy)phenoxy]benzoate with MolForge

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Related Compounds

tert-butyl 4-[4-(trifluoromethoxy)anilino]butanoate
CID 67953675
methyl 2-(difluoromethoxy)-6-(3-methoxy-3-oxopropyl)benzoate
CID 134649355
methyl 2-amino-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoate
CID 66107125
methyl 3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]phenyl]propanoate
CID 173140306
methyl 1,1-difluoro-5-[4-(trifluoromethoxy)phenoxy]indene-4-carboxylate
CID 137406474
tert-butyl 3-[2-(2-methoxyphenyl)ethylamino]propanoate
CID 106261776
tert-butyl 3-[5-hydroxy-6-(2-methoxy-2-oxoethyl)naphthalen-1-yl]propanoate
CID 54553247
trifluoro-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]boranuide
CID 167741397
methyl 2-methoxy-6-(12-methoxy-12-oxododecyl)benzoate
CID 595445
methyl 3-[3-methyl-2-(trifluoromethoxy)phenyl]propanoate
CID 134613854
tert-butyl 2-[[4-(trifluoromethoxy)phenyl]methylamino]acetate
CID 112725551
methyl 1-oxo-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylate
CID 137406823

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-[4-(trifluoromethoxy)phenoxy]benzoate?
The IUPAC name of ethane;methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-[4-(trifluoromethoxy)phenoxy]benzoate (CID 142516862) is ethane;methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-[4-(trifluoromethoxy)phenoxy]benzoate.
What is the SMILES notation for ethane;methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-[4-(trifluoromethoxy)phenoxy]benzoate?
The canonical SMILES for ethane;methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-[4-(trifluoromethoxy)phenoxy]benzoate is CC.COC(=O)c1c(CCC(=O)OC(C)(C)C)cccc1Oc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethane;methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-[4-(trifluoromethoxy)phenoxy]benzoate?
The InChIKey is PLDFOMQKGSUTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3O6.C2H6/c1-21(2,3)31-18(26)13-8-14-6-5-7-17(19(14)20(27)28-4)29-15-9-11-16(12-10-15)30-22(23,24)25;1-2/h5-7,9-12H,8,13H2,1-4H3;1-2H3.
What are the key properties of ethane;methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-[4-(trifluoromethoxy)phenoxy]benzoate?
ethane;methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-[4-(trifluoromethoxy)phenoxy]benzoate has a molecular weight of 470.48 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-[4-(trifluoromethoxy)phenoxy]benzoate is sourced from PubChem (CID 142516862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).