methyl 2-[2-[N-aminooxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate

C19H17F3N2O4 — CID 54410029

IUPACmethyl 2-[2-[N-aminooxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1C(=NON)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H17F3N2O4/c1-26-11-16(18(25)27-2)14-8-3-4-9-15(14)17(24-28-23)12-6-5-7-13(10-12)19(20,21)22/h3-11H,23H2,1-2H3
InChIKeyVTLPGVWGXWKWQN-UHFFFAOYSA-N
MW394.35 g/mol
LogP3.51
Rot. Bonds6

About methyl 2-[2-[N-aminooxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate

methyl 2-[2-[N-aminooxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 54410029) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is methyl 2-[2-[N-aminooxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[N-aminooxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID54410029
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC Namemethyl 2-[2-[N-aminooxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1C(=NON)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H17F3N2O4/c1-26-11-16(18(25)27-2)14-8-3-4-9-15(14)17(24-28-23)12-6-5-7-13(10-12)19(20,21)22/h3-11H,23H2,1-2H3
InChIKeyVTLPGVWGXWKWQN-UHFFFAOYSA-N
XLogP3.51
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[N-aminooxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[2-[N-aminooxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate (CID 54410029) is methyl 2-[2-[N-aminooxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[2-[N-aminooxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[2-[N-aminooxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate is COC=C(C(=O)OC)c1ccccc1C(=NON)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[2-[N-aminooxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is VTLPGVWGXWKWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4/c1-26-11-16(18(25)27-2)14-8-3-4-9-15(14)17(24-28-23)12-6-5-7-13(10-12)19(20,21)22/h3-11H,23H2,1-2H3.
What are the key properties of methyl 2-[2-[N-aminooxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate?
methyl 2-[2-[N-aminooxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 394.35 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[N-aminooxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 54410029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).