methyl (E)-3-[3-fluoro-2-[[2-(2-iminoethenoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoate

C20H15F4N3O4 — CID 176532902

IUPACmethyl (E)-3-[3-fluoro-2-[[2-(2-iminoethenoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(F)c1NC(=O)Nc1cc(C(F)(F)F)ccc1OC=C=N
InChIInChI=1S/C20H15F4N3O4/c1-30-17(28)8-5-12-3-2-4-14(21)18(12)27-19(29)26-15-11-13(20(22,23)24)6-7-16(15)31-10-9-25/h2-8,10-11,25H,1H3,(H2,26,27,29)/b8-5+
InChIKeyHRGPYPCEKNQRAV-VMPITWQZSA-N
MW437.35 g/mol
LogP4.82
Rot. Bonds6

About methyl (E)-3-[3-fluoro-2-[[2-(2-iminoethenoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoate

methyl (E)-3-[3-fluoro-2-[[2-(2-iminoethenoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoate (PubChem CID 176532902) has the molecular formula C20H15F4N3O4 and a molecular weight of 437.35 g/mol. Its IUPAC name is methyl (E)-3-[3-fluoro-2-[[2-(2-iminoethenoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-fluoro-2-[[2-(2-iminoethenoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoate
PubChem CID176532902
Molecular FormulaC20H15F4N3O4
Molecular Weight437.35 g/mol
Exact Mass437.10
IUPAC Namemethyl (E)-3-[3-fluoro-2-[[2-(2-iminoethenoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(F)c1NC(=O)Nc1cc(C(F)(F)F)ccc1OC=C=N
InChIInChI=1S/C20H15F4N3O4/c1-30-17(28)8-5-12-3-2-4-14(21)18(12)27-19(29)26-15-11-13(20(22,23)24)6-7-16(15)31-10-9-25/h2-8,10-11,25H,1H3,(H2,26,27,29)/b8-5+
InChIKeyHRGPYPCEKNQRAV-VMPITWQZSA-N
XLogP4.82
TPSA100.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 54.82
H-Bond Donors ≤ 53
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'}

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Related Compounds

3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoic acid
CID 69081740
1-(2-fluoro-6-iodophenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 171063040
methyl (E)-3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)anilino]methylideneamino]phenyl]prop-2-enoate
CID 122649739
methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479337
methyl 3-[3-fluoro-2-(phenoxycarbonylamino)phenyl]prop-2-enoate
CID 123900615
methyl (E)-3-[3-fluoro-2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-[2-methoxy-5-(trifluoromethyl)anilino]methylidene]amino]phenyl]prop-2-enoate
CID 118153701
methyl (E)-3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 15453700
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 86609606
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
methyl 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479615
methyl 3-(2-amino-3-fluorophenyl)prop-2-enoate
CID 85435170
methyl 3-[2-isocyanato-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169355223

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-fluoro-2-[[2-(2-iminoethenoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-fluoro-2-[[2-(2-iminoethenoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoate (CID 176532902) is methyl (E)-3-[3-fluoro-2-[[2-(2-iminoethenoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-fluoro-2-[[2-(2-iminoethenoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-fluoro-2-[[2-(2-iminoethenoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(F)c1NC(=O)Nc1cc(C(F)(F)F)ccc1OC=C=N.
What is the InChIKey of methyl (E)-3-[3-fluoro-2-[[2-(2-iminoethenoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoate?
The InChIKey is HRGPYPCEKNQRAV-VMPITWQZSA-N. The full InChI is InChI=1S/C20H15F4N3O4/c1-30-17(28)8-5-12-3-2-4-14(21)18(12)27-19(29)26-15-11-13(20(22,23)24)6-7-16(15)31-10-9-25/h2-8,10-11,25H,1H3,(H2,26,27,29)/b8-5+.
What are the key properties of methyl (E)-3-[3-fluoro-2-[[2-(2-iminoethenoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoate?
methyl (E)-3-[3-fluoro-2-[[2-(2-iminoethenoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoate has a molecular weight of 437.35 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-fluoro-2-[[2-(2-iminoethenoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 176532902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).