1-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,4-bis(prop-2-enoxy)butan-2-yl]oxymethyl]-3,5-bis(trifluoromethyl)benzene

C28H26F12O4 — CID 11479327

IUPAC1-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,4-bis(prop-2-enoxy)butan-2-yl]oxymethyl]-3,5-bis(trifluoromethyl)benzene
SMILESC=CCOC[C@H](OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](COCC=C)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H26F12O4/c1-3-5-41-15-23(43-13-17-7-19(25(29,30)31)11-20(8-17)26(32,33)34)24(16-42-6-4-2)44-14-18-9-21(27(35,36)37)12-22(10-18)28(38,39)40/h3-4,7-12,23-24H,1-2,5-6,13-16H2/t23-,24-/m0/s1
InChIKeyRRQVTXASQMINRL-ZEQRLZLVSA-N
MW654.49 g/mol
LogP8.64
Rot. Bonds15

About 1-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,4-bis(prop-2-enoxy)butan-2-yl]oxymethyl]-3,5-bis(trifluoromethyl)benzene

1-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,4-bis(prop-2-enoxy)butan-2-yl]oxymethyl]-3,5-bis(trifluoromethyl)benzene (PubChem CID 11479327) has the molecular formula C28H26F12O4 and a molecular weight of 654.49 g/mol. Its IUPAC name is 1-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,4-bis(prop-2-enoxy)butan-2-yl]oxymethyl]-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,4-bis(prop-2-enoxy)butan-2-yl]oxymethyl]-3,5-bis(trifluoromethyl)benzene
PubChem CID11479327
Molecular FormulaC28H26F12O4
Molecular Weight654.49 g/mol
Exact Mass654.16
IUPAC Name1-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,4-bis(prop-2-enoxy)butan-2-yl]oxymethyl]-3,5-bis(trifluoromethyl)benzene
SMILESC=CCOC[C@H](OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](COCC=C)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H26F12O4/c1-3-5-41-15-23(43-13-17-7-19(25(29,30)31)11-20(8-17)26(32,33)34)24(16-42-6-4-2)44-14-18-9-21(27(35,36)37)12-22(10-18)28(38,39)40/h3-4,7-12,23-24H,1-2,5-6,13-16H2/t23-,24-/m0/s1
InChIKeyRRQVTXASQMINRL-ZEQRLZLVSA-N
XLogP8.64
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.49
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,4-bis(prop-2-enoxy)butan-2-yl]oxymethyl]-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,4-bis(prop-2-enoxy)butan-2-yl]oxymethyl]-3,5-bis(trifluoromethyl)benzene (CID 11479327) is 1-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,4-bis(prop-2-enoxy)butan-2-yl]oxymethyl]-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,4-bis(prop-2-enoxy)butan-2-yl]oxymethyl]-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,4-bis(prop-2-enoxy)butan-2-yl]oxymethyl]-3,5-bis(trifluoromethyl)benzene is C=CCOC[C@H](OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](COCC=C)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,4-bis(prop-2-enoxy)butan-2-yl]oxymethyl]-3,5-bis(trifluoromethyl)benzene?
The InChIKey is RRQVTXASQMINRL-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H26F12O4/c1-3-5-41-15-23(43-13-17-7-19(25(29,30)31)11-20(8-17)26(32,33)34)24(16-42-6-4-2)44-14-18-9-21(27(35,36)37)12-22(10-18)28(38,39)40/h3-4,7-12,23-24H,1-2,5-6,13-16H2/t23-,24-/m0/s1.
What are the key properties of 1-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,4-bis(prop-2-enoxy)butan-2-yl]oxymethyl]-3,5-bis(trifluoromethyl)benzene?
1-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,4-bis(prop-2-enoxy)butan-2-yl]oxymethyl]-3,5-bis(trifluoromethyl)benzene has a molecular weight of 654.49 g/mol, XLogP of 8.64, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,4-bis(prop-2-enoxy)butan-2-yl]oxymethyl]-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 11479327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).