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

C19H15ClF3NO4 — CID 173354223

IUPACmethyl 2-[2-[C-chloro-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1C(Cl)=NOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15ClF3NO4/c1-26-11-16(18(25)27-2)14-8-3-4-9-15(14)17(20)24-28-13-7-5-6-12(10-13)19(21,22)23/h3-11H,1-2H3
InChIKeyORRSUUWFZLQOEJ-UHFFFAOYSA-N
MW413.78 g/mol
LogP4.85
Rot. Bonds6

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

methyl 2-[2-[C-chloro-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 173354223) has the molecular formula C19H15ClF3NO4 and a molecular weight of 413.78 g/mol. Its IUPAC name is methyl 2-[2-[C-chloro-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[C-chloro-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID173354223
Molecular FormulaC19H15ClF3NO4
Molecular Weight413.78 g/mol
Exact Mass413.06
IUPAC Namemethyl 2-[2-[C-chloro-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1C(Cl)=NOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15ClF3NO4/c1-26-11-16(18(25)27-2)14-8-3-4-9-15(14)17(20)24-28-13-7-5-6-12(10-13)19(21,22)23/h3-11H,1-2H3
InChIKeyORRSUUWFZLQOEJ-UHFFFAOYSA-N
XLogP4.85
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.78
LogP ≤ 54.85
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[C-chloro-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[2-[C-chloro-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate (CID 173354223) is methyl 2-[2-[C-chloro-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[2-[C-chloro-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[2-[C-chloro-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate is COC=C(C(=O)OC)c1ccccc1C(Cl)=NOc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[2-[C-chloro-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is ORRSUUWFZLQOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3NO4/c1-26-11-16(18(25)27-2)14-8-3-4-9-15(14)17(20)24-28-13-7-5-6-12(10-13)19(21,22)23/h3-11H,1-2H3.
What are the key properties of methyl 2-[2-[C-chloro-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate?
methyl 2-[2-[C-chloro-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 413.78 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[C-chloro-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 173354223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).