(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-[4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]ethenyl]phenyl]methanimine

C30H30F11NO6 — CID 46872283

IUPAC(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-[4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]ethenyl]phenyl]methanimine
SMILESCCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(/C=C/c3ccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)[C@@H]1OC
InChIInChI=1S/C30H30F11NO6/c1-5-45-23-22(43-3)17(2)46-25(24(23)44-4)47-42-16-20-10-8-18(9-11-20)6-7-19-12-14-21(15-13-19)26(31,32)29(38,39)48-30(40,41)27(33,34)28(35,36)37/h6-17,22-25H,5H2,1-4H3/b7-6+,42-16+/t17-,22-,23+,24+,25-/m0/s1
InChIKeyQQARNAQZUQIYQP-CJBFTAIESA-N
MW709.55 g/mol
LogP7.88
Rot. Bonds14

About (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-[4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]ethenyl]phenyl]methanimine

(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-[4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]ethenyl]phenyl]methanimine (PubChem CID 46872283) has the molecular formula C30H30F11NO6 and a molecular weight of 709.55 g/mol. Its IUPAC name is (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-[4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]ethenyl]phenyl]methanimine.

Molecular Properties

Compound Name(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-[4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]ethenyl]phenyl]methanimine
PubChem CID46872283
Molecular FormulaC30H30F11NO6
Molecular Weight709.55 g/mol
Exact Mass709.19
IUPAC Name(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-[4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]ethenyl]phenyl]methanimine
SMILESCCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(/C=C/c3ccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)[C@@H]1OC
InChIInChI=1S/C30H30F11NO6/c1-5-45-23-22(43-3)17(2)46-25(24(23)44-4)47-42-16-20-10-8-18(9-11-20)6-7-19-12-14-21(15-13-19)26(31,32)29(38,39)48-30(40,41)27(33,34)28(35,36)37/h6-17,22-25H,5H2,1-4H3/b7-6+,42-16+/t17-,22-,23+,24+,25-/m0/s1
InChIKeyQQARNAQZUQIYQP-CJBFTAIESA-N
XLogP7.88
TPSA67.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.55
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-[4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]ethenyl]phenyl]methanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-[4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]ethenyl]phenyl]methanimine?
The IUPAC name of (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-[4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]ethenyl]phenyl]methanimine (CID 46872283) is (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-[4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]ethenyl]phenyl]methanimine.
What is the SMILES notation for (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-[4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]ethenyl]phenyl]methanimine?
The canonical SMILES for (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-[4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]ethenyl]phenyl]methanimine is CCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(/C=C/c3ccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)[C@@H]1OC.
What is the InChIKey of (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-[4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]ethenyl]phenyl]methanimine?
The InChIKey is QQARNAQZUQIYQP-CJBFTAIESA-N. The full InChI is InChI=1S/C30H30F11NO6/c1-5-45-23-22(43-3)17(2)46-25(24(23)44-4)47-42-16-20-10-8-18(9-11-20)6-7-19-12-14-21(15-13-19)26(31,32)29(38,39)48-30(40,41)27(33,34)28(35,36)37/h6-17,22-25H,5H2,1-4H3/b7-6+,42-16+/t17-,22-,23+,24+,25-/m0/s1.
What are the key properties of (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-[4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]ethenyl]phenyl]methanimine?
(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-[4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]ethenyl]phenyl]methanimine has a molecular weight of 709.55 g/mol, XLogP of 7.88, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-[4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]ethenyl]phenyl]methanimine is sourced from PubChem (CID 46872283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).