methyl (E)-3-methoxy-2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]prop-2-enoate

C20H18F3NO4 — CID 22846607

IUPACmethyl (E)-3-methoxy-2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1/C(C)=N/Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18F3NO4/c1-13(24-28-15-8-6-7-14(11-15)20(21,22)23)16-9-4-5-10-17(16)18(12-26-2)19(25)27-3/h4-12H,1-3H3/b18-12+,24-13+
InChIKeyAQUSHFGQYFCCRH-ZDETVGHWSA-N
MW393.36 g/mol
LogP4.67
Rot. Bonds6

About methyl (E)-3-methoxy-2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]prop-2-enoate

methyl (E)-3-methoxy-2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]prop-2-enoate (PubChem CID 22846607) has the molecular formula C20H18F3NO4 and a molecular weight of 393.36 g/mol. Its IUPAC name is methyl (E)-3-methoxy-2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methoxy-2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]prop-2-enoate
PubChem CID22846607
Molecular FormulaC20H18F3NO4
Molecular Weight393.36 g/mol
Exact Mass393.12
IUPAC Namemethyl (E)-3-methoxy-2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1/C(C)=N/Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18F3NO4/c1-13(24-28-15-8-6-7-14(11-15)20(21,22)23)16-9-4-5-10-17(16)18(12-26-2)19(25)27-3/h4-12H,1-3H3/b18-12+,24-13+
InChIKeyAQUSHFGQYFCCRH-ZDETVGHWSA-N
XLogP4.67
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methoxy-2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-methoxy-2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]prop-2-enoate (CID 22846607) is methyl (E)-3-methoxy-2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-methoxy-2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-methoxy-2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]prop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1/C(C)=N/Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (E)-3-methoxy-2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]prop-2-enoate?
The InChIKey is AQUSHFGQYFCCRH-ZDETVGHWSA-N. The full InChI is InChI=1S/C20H18F3NO4/c1-13(24-28-15-8-6-7-14(11-15)20(21,22)23)16-9-4-5-10-17(16)18(12-26-2)19(25)27-3/h4-12H,1-3H3/b18-12+,24-13+.
What are the key properties of methyl (E)-3-methoxy-2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]prop-2-enoate?
methyl (E)-3-methoxy-2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]prop-2-enoate has a molecular weight of 393.36 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methoxy-2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]prop-2-enoate is sourced from PubChem (CID 22846607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).