(E)-N-[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl]oxy-1-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methanimine

C27H32F3NO5 — CID 87530860

IUPAC(E)-N-[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl]oxy-1-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methanimine
SMILESCCCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(/C=C/c3ccc(C(F)(F)F)cc3)cc2)[C@@H]1OC
InChIInChI=1S/C27H32F3NO5/c1-5-16-34-24-23(32-3)18(2)35-26(25(24)33-4)36-31-17-21-10-8-19(9-11-21)6-7-20-12-14-22(15-13-20)27(28,29)30/h6-15,17-18,23-26H,5,16H2,1-4H3/b7-6+,31-17+/t18-,23-,24+,25+,26-/m0/s1
InChIKeyHFTZQEZSVSFTQR-DCTKWIOHSA-N
MW507.55 g/mol
LogP5.80
Rot. Bonds10

About (E)-N-[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl]oxy-1-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methanimine

(E)-N-[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl]oxy-1-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methanimine (PubChem CID 87530860) has the molecular formula C27H32F3NO5 and a molecular weight of 507.55 g/mol. Its IUPAC name is (E)-N-[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl]oxy-1-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methanimine.

Molecular Properties

Compound Name(E)-N-[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl]oxy-1-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methanimine
PubChem CID87530860
Molecular FormulaC27H32F3NO5
Molecular Weight507.55 g/mol
Exact Mass507.22
IUPAC Name(E)-N-[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl]oxy-1-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methanimine
SMILESCCCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(/C=C/c3ccc(C(F)(F)F)cc3)cc2)[C@@H]1OC
InChIInChI=1S/C27H32F3NO5/c1-5-16-34-24-23(32-3)18(2)35-26(25(24)33-4)36-31-17-21-10-8-19(9-11-21)6-7-20-12-14-22(15-13-20)27(28,29)30/h6-15,17-18,23-26H,5,16H2,1-4H3/b7-6+,31-17+/t18-,23-,24+,25+,26-/m0/s1
InChIKeyHFTZQEZSVSFTQR-DCTKWIOHSA-N
XLogP5.80
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.55
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl]oxy-1-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methanimine?
The IUPAC name of (E)-N-[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl]oxy-1-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methanimine (CID 87530860) is (E)-N-[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl]oxy-1-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methanimine.
What is the SMILES notation for (E)-N-[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl]oxy-1-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methanimine?
The canonical SMILES for (E)-N-[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl]oxy-1-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methanimine is CCCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(/C=C/c3ccc(C(F)(F)F)cc3)cc2)[C@@H]1OC.
What is the InChIKey of (E)-N-[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl]oxy-1-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methanimine?
The InChIKey is HFTZQEZSVSFTQR-DCTKWIOHSA-N. The full InChI is InChI=1S/C27H32F3NO5/c1-5-16-34-24-23(32-3)18(2)35-26(25(24)33-4)36-31-17-21-10-8-19(9-11-21)6-7-20-12-14-22(15-13-20)27(28,29)30/h6-15,17-18,23-26H,5,16H2,1-4H3/b7-6+,31-17+/t18-,23-,24+,25+,26-/m0/s1.
What are the key properties of (E)-N-[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl]oxy-1-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methanimine?
(E)-N-[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl]oxy-1-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methanimine has a molecular weight of 507.55 g/mol, XLogP of 5.80, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl]oxy-1-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methanimine is sourced from PubChem (CID 87530860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).