methyl 3-hydroxy-2-methanimidoyl-3-(2,4,5-trifluorophenyl)prop-2-enoate

C11H8F3NO3 — CID 148550290

IUPACmethyl 3-hydroxy-2-methanimidoyl-3-(2,4,5-trifluorophenyl)prop-2-enoate
SMILES[H]/N=C/C(C(=O)OC)=C(O)c1cc(F)c(F)cc1F
InChIInChI=1S/C11H8F3NO3/c1-18-11(17)6(4-15)10(16)5-2-8(13)9(14)3-7(5)12/h2-4,15-16H,1H3/b10-6?,15-4+
InChIKeyRZVRLQUOPIVRGH-APODXFLSSA-N
MW259.18 g/mol
LogP2.20
Rot. Bonds3

About methyl 3-hydroxy-2-methanimidoyl-3-(2,4,5-trifluorophenyl)prop-2-enoate

methyl 3-hydroxy-2-methanimidoyl-3-(2,4,5-trifluorophenyl)prop-2-enoate (PubChem CID 148550290) has the molecular formula C11H8F3NO3 and a molecular weight of 259.18 g/mol. Its IUPAC name is methyl 3-hydroxy-2-methanimidoyl-3-(2,4,5-trifluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-methanimidoyl-3-(2,4,5-trifluorophenyl)prop-2-enoate
PubChem CID148550290
Molecular FormulaC11H8F3NO3
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Namemethyl 3-hydroxy-2-methanimidoyl-3-(2,4,5-trifluorophenyl)prop-2-enoate
SMILES[H]/N=C/C(C(=O)OC)=C(O)c1cc(F)c(F)cc1F
InChIInChI=1S/C11H8F3NO3/c1-18-11(17)6(4-15)10(16)5-2-8(13)9(14)3-7(5)12/h2-4,15-16H,1H3/b10-6?,15-4+
InChIKeyRZVRLQUOPIVRGH-APODXFLSSA-N
XLogP2.20
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 164845102
methyl 3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 167667033
3-(2,3-difluorophenyl)-3-hydroxy-2-methanimidoylprop-2-enoic acid
CID 173202315
ethyl 2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 154171081
ethyl 2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 160777120
(Z)-2-(tert-butyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid
CID 135618129
2-imino-2-(2,4,5-trifluorophenyl)acetic acid
CID 175792577
ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135543663
ethyl (E)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135482346
ethyl 3-hydroxy-2-methanimidoyl-3-phenylprop-2-enoate
CID 136776858
methyl (Z)-3-(3-chloro-6,7-difluoronaphthalen-2-yl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 135624465
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid
CID 168566055

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-methanimidoyl-3-(2,4,5-trifluorophenyl)prop-2-enoate?
The IUPAC name of methyl 3-hydroxy-2-methanimidoyl-3-(2,4,5-trifluorophenyl)prop-2-enoate (CID 148550290) is methyl 3-hydroxy-2-methanimidoyl-3-(2,4,5-trifluorophenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-hydroxy-2-methanimidoyl-3-(2,4,5-trifluorophenyl)prop-2-enoate?
The canonical SMILES for methyl 3-hydroxy-2-methanimidoyl-3-(2,4,5-trifluorophenyl)prop-2-enoate is [H]/N=C/C(C(=O)OC)=C(O)c1cc(F)c(F)cc1F.
What is the InChIKey of methyl 3-hydroxy-2-methanimidoyl-3-(2,4,5-trifluorophenyl)prop-2-enoate?
The InChIKey is RZVRLQUOPIVRGH-APODXFLSSA-N. The full InChI is InChI=1S/C11H8F3NO3/c1-18-11(17)6(4-15)10(16)5-2-8(13)9(14)3-7(5)12/h2-4,15-16H,1H3/b10-6?,15-4+.
What are the key properties of methyl 3-hydroxy-2-methanimidoyl-3-(2,4,5-trifluorophenyl)prop-2-enoate?
methyl 3-hydroxy-2-methanimidoyl-3-(2,4,5-trifluorophenyl)prop-2-enoate has a molecular weight of 259.18 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-methanimidoyl-3-(2,4,5-trifluorophenyl)prop-2-enoate is sourced from PubChem (CID 148550290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).