methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]but-2-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate

C31H31F3N2O6 — CID 57159258

About methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]but-2-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate

methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]but-2-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 57159258) has the molecular formula C31H31F3N2O6 and a molecular weight of 584.59 g/mol. Its IUPAC name is methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]but-2-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

• Compound Name: methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]but-2-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
• PubChem CID: 57159258
• Molecular Formula: C31H31F3N2O6
• Molecular Weight: 584.59 g/mol
• Exact Mass: 584.21
• IUPAC Name: methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]but-2-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
• SMILES: CC=C(NOCc1ccccc1C(=COC)C(=O)OC)C(=NOCC)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C31H31F3N2O6/c1-5-28(35-41-19-22-10-7-8-13-26(22)27(20-38-3)30(37)39-4)29(36-40-6-2)21-14-16-24(17-15-21)42-25-12-9-11-23(18-25)31(32,33)34/h5,7-18,20,35H,6,19H2,1-4H3
• InChIKey: XKKNNOJBOPWPSW-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 87.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.59
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]but-2-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

The IUPAC name of methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]but-2-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 57159258) is methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]but-2-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

What is the SMILES notation for methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]but-2-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

The canonical SMILES for methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]but-2-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CC=C(NOCc1ccccc1C(=COC)C(=O)OC)C(=NOCC)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]but-2-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

The InChIKey is XKKNNOJBOPWPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N2O6/c1-5-28(35-41-19-22-10-7-8-13-26(22)27(20-38-3)30(37)39-4)29(36-40-6-2)21-14-16-24(17-15-21)42-25-12-9-11-23(18-25)31(32,33)34/h5,7-18,20,35H,6,19H2,1-4H3.

What are the key properties of methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]but-2-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]but-2-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 584.59 g/mol, XLogP of 7.02, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]but-2-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 57159258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).