methyl 3-[4-[(2S)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methylphenoxy]-3-phenylpropoxy]phenyl]propanoate

C37H36F6O6 — CID 86604231

IUPACmethyl 3-[4-[(2S)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methylphenoxy]-3-phenylpropoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OC[C@H](Cc2ccccc2)Oc2ccc(C(OCc3ccc(OC)cc3)(C(F)(F)F)C(F)(F)F)cc2C)cc1
InChIInChI=1S/C37H36F6O6/c1-25-21-29(35(36(38,39)40,37(41,42)43)48-23-28-11-15-30(45-2)16-12-28)14-19-33(25)49-32(22-27-7-5-4-6-8-27)24-47-31-17-9-26(10-18-31)13-20-34(44)46-3/h4-12,14-19,21,32H,13,20,22-24H2,1-3H3/t32-/m0/s1
InChIKeyXJFFREYPMIVZLN-YTTGMZPUSA-N
MW690.68 g/mol
LogP8.72
Rot. Bonds15

About methyl 3-[4-[(2S)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methylphenoxy]-3-phenylpropoxy]phenyl]propanoate

methyl 3-[4-[(2S)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methylphenoxy]-3-phenylpropoxy]phenyl]propanoate (PubChem CID 86604231) has the molecular formula C37H36F6O6 and a molecular weight of 690.68 g/mol. Its IUPAC name is methyl 3-[4-[(2S)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methylphenoxy]-3-phenylpropoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(2S)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methylphenoxy]-3-phenylpropoxy]phenyl]propanoate
PubChem CID86604231
Molecular FormulaC37H36F6O6
Molecular Weight690.68 g/mol
Exact Mass690.24
IUPAC Namemethyl 3-[4-[(2S)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methylphenoxy]-3-phenylpropoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OC[C@H](Cc2ccccc2)Oc2ccc(C(OCc3ccc(OC)cc3)(C(F)(F)F)C(F)(F)F)cc2C)cc1
InChIInChI=1S/C37H36F6O6/c1-25-21-29(35(36(38,39)40,37(41,42)43)48-23-28-11-15-30(45-2)16-12-28)14-19-33(25)49-32(22-27-7-5-4-6-8-27)24-47-31-17-9-26(10-18-31)13-20-34(44)46-3/h4-12,14-19,21,32H,13,20,22-24H2,1-3H3/t32-/m0/s1
InChIKeyXJFFREYPMIVZLN-YTTGMZPUSA-N
XLogP8.72
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.68
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-[(2S)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methylphenoxy]-3-phenylpropoxy]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2S)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methylphenoxy]-3-phenylpropoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[(2S)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methylphenoxy]-3-phenylpropoxy]phenyl]propanoate (CID 86604231) is methyl 3-[4-[(2S)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methylphenoxy]-3-phenylpropoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[(2S)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methylphenoxy]-3-phenylpropoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[(2S)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methylphenoxy]-3-phenylpropoxy]phenyl]propanoate is COC(=O)CCc1ccc(OC[C@H](Cc2ccccc2)Oc2ccc(C(OCc3ccc(OC)cc3)(C(F)(F)F)C(F)(F)F)cc2C)cc1.
What is the InChIKey of methyl 3-[4-[(2S)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methylphenoxy]-3-phenylpropoxy]phenyl]propanoate?
The InChIKey is XJFFREYPMIVZLN-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H36F6O6/c1-25-21-29(35(36(38,39)40,37(41,42)43)48-23-28-11-15-30(45-2)16-12-28)14-19-33(25)49-32(22-27-7-5-4-6-8-27)24-47-31-17-9-26(10-18-31)13-20-34(44)46-3/h4-12,14-19,21,32H,13,20,22-24H2,1-3H3/t32-/m0/s1.
What are the key properties of methyl 3-[4-[(2S)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methylphenoxy]-3-phenylpropoxy]phenyl]propanoate?
methyl 3-[4-[(2S)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methylphenoxy]-3-phenylpropoxy]phenyl]propanoate has a molecular weight of 690.68 g/mol, XLogP of 8.72, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2S)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methylphenoxy]-3-phenylpropoxy]phenyl]propanoate is sourced from PubChem (CID 86604231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).