bis[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] carbonate

C23H24F6O7 — CID 134305238

IUPACbis[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] carbonate
SMILESCOc1ccc(COCC(OC(=O)OC(COCc2ccc(OC)cc2)C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C23H24F6O7/c1-31-17-7-3-15(4-8-17)11-33-13-19(22(24,25)26)35-21(30)36-20(23(27,28)29)14-34-12-16-5-9-18(32-2)10-6-16/h3-10,19-20H,11-14H2,1-2H3
InChIKeyUKJFSOIBCILORP-UHFFFAOYSA-N
MW526.43 g/mol
LogP5.45
Rot. Bonds12

About bis[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] carbonate

bis[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] carbonate (PubChem CID 134305238) has the molecular formula C23H24F6O7 and a molecular weight of 526.43 g/mol. Its IUPAC name is bis[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] carbonate.

Molecular Properties

Compound Namebis[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] carbonate
PubChem CID134305238
Molecular FormulaC23H24F6O7
Molecular Weight526.43 g/mol
Exact Mass526.14
IUPAC Namebis[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] carbonate
SMILESCOc1ccc(COCC(OC(=O)OC(COCc2ccc(OC)cc2)C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C23H24F6O7/c1-31-17-7-3-15(4-8-17)11-33-13-19(22(24,25)26)35-21(30)36-20(23(27,28)29)14-34-12-16-5-9-18(32-2)10-6-16/h3-10,19-20H,11-14H2,1-2H3
InChIKeyUKJFSOIBCILORP-UHFFFAOYSA-N
XLogP5.45
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.43
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] hydrogen carbonate
CID 126505922
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] N-butylcarbamate
CID 135251199
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate
CID 135237420
[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2,8-diazaspiro[4.5]decane-8-carboxylate
CID 126506289
[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-1-azaspiro[3.5]nonane-7-carboxylate
CID 135242258
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237235
2,2-difluoro-4-[(4-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxymethyl]butan-1-ol
CID 102218533
1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-one
CID 58822506
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] (3R)-3-(methylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502893
(2R)-1-[(4-methoxyphenyl)methoxy]-2-methylhexan-3-one
CID 101074117
[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126506496
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-(5-fluoro-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 135237395

Frequently Asked Questions

What is the IUPAC name of bis[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] carbonate?
The IUPAC name of bis[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] carbonate (CID 134305238) is bis[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] carbonate.
What is the SMILES notation for bis[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] carbonate?
The canonical SMILES for bis[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] carbonate is COc1ccc(COCC(OC(=O)OC(COCc2ccc(OC)cc2)C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of bis[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] carbonate?
The InChIKey is UKJFSOIBCILORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6O7/c1-31-17-7-3-15(4-8-17)11-33-13-19(22(24,25)26)35-21(30)36-20(23(27,28)29)14-34-12-16-5-9-18(32-2)10-6-16/h3-10,19-20H,11-14H2,1-2H3.
What are the key properties of bis[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] carbonate?
bis[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] carbonate has a molecular weight of 526.43 g/mol, XLogP of 5.45, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] carbonate is sourced from PubChem (CID 134305238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).