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

C28H32F2N2O6 — CID 122576597

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

(E)-1-[4-[1-[4-(1,1-difluoroethoxy)phenyl]pyrrol-3-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine (PubChem CID 122576597) has the molecular formula C28H32F2N2O6 and a molecular weight of 530.57 g/mol. Its IUPAC name is (E)-1-[4-[1-[4-(1,1-difluoroethoxy)phenyl]pyrrol-3-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-[4-(1,1-difluoroethoxy)phenyl]pyrrol-3-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine
• PubChem CID: 122576597
• Molecular Formula: C28H32F2N2O6
• Molecular Weight: 530.57 g/mol
• Exact Mass: 530.22
• IUPAC Name: (E)-1-[4-[1-[4-(1,1-difluoroethoxy)phenyl]pyrrol-3-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine
• SMILES: CO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(-c3ccn(-c4ccc(OC(C)(F)F)cc4)c3)cc2)[C@@H]1OC
• InChI: InChI=1S/C28H32F2N2O6/c1-18-24(33-3)25(34-4)26(35-5)27(36-18)38-31-16-19-6-8-20(9-7-19)21-14-15-32(17-21)22-10-12-23(13-11-22)37-28(2,29)30/h6-18,24-27H,1-5H3/b31-16+/t18-,24-,25+,26+,27-/m0/s1
• InChIKey: LBRJPEZQZNFYFM-YNNSIMINSA-N
• XLogP: 5.28
• TPSA: 72.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.57
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[1-[4-(1,1-difluoroethoxy)phenyl]pyrrol-3-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-[4-(1,1-difluoroethoxy)phenyl]pyrrol-3-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine (CID 122576597) is (E)-1-[4-[1-[4-(1,1-difluoroethoxy)phenyl]pyrrol-3-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-[4-(1,1-difluoroethoxy)phenyl]pyrrol-3-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-[4-(1,1-difluoroethoxy)phenyl]pyrrol-3-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(-c3ccn(-c4ccc(OC(C)(F)F)cc4)c3)cc2)[C@@H]1OC.

What is the InChIKey of (E)-1-[4-[1-[4-(1,1-difluoroethoxy)phenyl]pyrrol-3-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?

The InChIKey is LBRJPEZQZNFYFM-YNNSIMINSA-N. The full InChI is InChI=1S/C28H32F2N2O6/c1-18-24(33-3)25(34-4)26(35-5)27(36-18)38-31-16-19-6-8-20(9-7-19)21-14-15-32(17-21)22-10-12-23(13-11-22)37-28(2,29)30/h6-18,24-27H,1-5H3/b31-16+/t18-,24-,25+,26+,27-/m0/s1.

What are the key properties of (E)-1-[4-[1-[4-(1,1-difluoroethoxy)phenyl]pyrrol-3-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?

(E)-1-[4-[1-[4-(1,1-difluoroethoxy)phenyl]pyrrol-3-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine has a molecular weight of 530.57 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[1-[4-(1,1-difluoroethoxy)phenyl]pyrrol-3-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine is sourced from PubChem (CID 122576597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).