(E)-1-[4-[1-(3,5-difluorophenyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine

C25H27F2N3O5 — CID 122576558

IUPAC(E)-1-[4-[1-(3,5-difluorophenyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine
SMILESCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(-c3cn(-c4cc(F)cc(F)c4)cn3)cc2)[C@@H]1OC
InChIInChI=1S/C25H27F2N3O5/c1-15-22(31-2)23(32-3)24(33-4)25(34-15)35-29-12-16-5-7-17(8-6-16)21-13-30(14-28-21)20-10-18(26)9-19(27)11-20/h5-15,22-25H,1-4H3/b29-12+/t15-,22-,23+,24+,25-/m0/s1
InChIKeyLYRXCZSSHVZMMP-ZHAVOQTHSA-N
MW487.50 g/mol
LogP3.96
Rot. Bonds8

About (E)-1-[4-[1-(3,5-difluorophenyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine

(E)-1-[4-[1-(3,5-difluorophenyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine (PubChem CID 122576558) has the molecular formula C25H27F2N3O5 and a molecular weight of 487.50 g/mol. Its IUPAC name is (E)-1-[4-[1-(3,5-difluorophenyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine.

Molecular Properties

Compound Name(E)-1-[4-[1-(3,5-difluorophenyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine
PubChem CID122576558
Molecular FormulaC25H27F2N3O5
Molecular Weight487.50 g/mol
Exact Mass487.19
IUPAC Name(E)-1-[4-[1-(3,5-difluorophenyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine
SMILESCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(-c3cn(-c4cc(F)cc(F)c4)cn3)cc2)[C@@H]1OC
InChIInChI=1S/C25H27F2N3O5/c1-15-22(31-2)23(32-3)24(33-4)25(34-15)35-29-12-16-5-7-17(8-6-16)21-13-30(14-28-21)20-10-18(26)9-19(27)11-20/h5-15,22-25H,1-4H3/b29-12+/t15-,22-,23+,24+,25-/m0/s1
InChIKeyLYRXCZSSHVZMMP-ZHAVOQTHSA-N
XLogP3.96
TPSA76.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[1-(3,5-difluorophenyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[1-(3,5-difluorophenyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?
The IUPAC name of (E)-1-[4-[1-(3,5-difluorophenyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine (CID 122576558) is (E)-1-[4-[1-(3,5-difluorophenyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine.
What is the SMILES notation for (E)-1-[4-[1-(3,5-difluorophenyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?
The canonical SMILES for (E)-1-[4-[1-(3,5-difluorophenyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine is CO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(-c3cn(-c4cc(F)cc(F)c4)cn3)cc2)[C@@H]1OC.
What is the InChIKey of (E)-1-[4-[1-(3,5-difluorophenyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?
The InChIKey is LYRXCZSSHVZMMP-ZHAVOQTHSA-N. The full InChI is InChI=1S/C25H27F2N3O5/c1-15-22(31-2)23(32-3)24(33-4)25(34-15)35-29-12-16-5-7-17(8-6-16)21-13-30(14-28-21)20-10-18(26)9-19(27)11-20/h5-15,22-25H,1-4H3/b29-12+/t15-,22-,23+,24+,25-/m0/s1.
What are the key properties of (E)-1-[4-[1-(3,5-difluorophenyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?
(E)-1-[4-[1-(3,5-difluorophenyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine has a molecular weight of 487.50 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[1-(3,5-difluorophenyl)imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine is sourced from PubChem (CID 122576558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).