methyl 3-methoxy-2-[5-[[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate

C29H24F3NO5S — CID 54101452

About methyl 3-methoxy-2-[5-[[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate

methyl 3-methoxy-2-[5-[[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate (PubChem CID 54101452) has the molecular formula C29H24F3NO5S and a molecular weight of 555.57 g/mol. Its IUPAC name is methyl 3-methoxy-2-[5-[[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl 3-methoxy-2-[5-[[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate
• PubChem CID: 54101452
• Molecular Formula: C29H24F3NO5S
• Molecular Weight: 555.57 g/mol
• Exact Mass: 555.13
• IUPAC Name: methyl 3-methoxy-2-[5-[[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate
• SMILES: COC=C(C(=O)OC)c1csc2ccc(CON=C(C)c3cccc(Oc4cccc(C(F)(F)F)c4)c3)cc12
• InChI: InChI=1S/C29H24F3NO5S/c1-18(20-6-4-8-22(13-20)38-23-9-5-7-21(14-23)29(30,31)32)33-37-15-19-10-11-27-24(12-19)26(17-39-27)25(16-35-2)28(34)36-3/h4-14,16-17H,15H2,1-3H3
• InChIKey: NATZNMKQRXDDIE-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 66.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.57
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 3-methoxy-2-[5-[[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate?

The IUPAC name of methyl 3-methoxy-2-[5-[[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate (CID 54101452) is methyl 3-methoxy-2-[5-[[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate.

What is the SMILES notation for methyl 3-methoxy-2-[5-[[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate?

The canonical SMILES for methyl 3-methoxy-2-[5-[[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate is COC=C(C(=O)OC)c1csc2ccc(CON=C(C)c3cccc(Oc4cccc(C(F)(F)F)c4)c3)cc12.

What is the InChIKey of methyl 3-methoxy-2-[5-[[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate?

The InChIKey is NATZNMKQRXDDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3NO5S/c1-18(20-6-4-8-22(13-20)38-23-9-5-7-21(14-23)29(30,31)32)33-37-15-19-10-11-27-24(12-19)26(17-39-27)25(16-35-2)28(34)36-3/h4-14,16-17H,15H2,1-3H3.

What are the key properties of methyl 3-methoxy-2-[5-[[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate?

methyl 3-methoxy-2-[5-[[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate has a molecular weight of 555.57 g/mol, XLogP of 7.81, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-methoxy-2-[5-[[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate is sourced from PubChem (CID 54101452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).