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

C14H12F3NO3 — CID 135400865

IUPACmethyl (E)-2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
SMILESCOC(=O)C(/C=N/C1CC1)=C(/O)c1cc(F)c(F)cc1F
InChIInChI=1S/C14H12F3NO3/c1-21-14(20)9(6-18-7-2-3-7)13(19)8-4-11(16)12(17)5-10(8)15/h4-7,19H,2-3H2,1H3/b13-9+,18-6+
InChIKeyPWGOHJOFYDTSPO-VOTGJDOCSA-N
MW299.25 g/mol
LogP2.78
Rot. Bonds4

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

methyl (E)-2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate (PubChem CID 135400865) has the molecular formula C14H12F3NO3 and a molecular weight of 299.25 g/mol. Its IUPAC name is methyl (E)-2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
PubChem CID135400865
Molecular FormulaC14H12F3NO3
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Namemethyl (E)-2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
SMILESCOC(=O)C(/C=N/C1CC1)=C(/O)c1cc(F)c(F)cc1F
InChIInChI=1S/C14H12F3NO3/c1-21-14(20)9(6-18-7-2-3-7)13(19)8-4-11(16)12(17)5-10(8)15/h4-7,19H,2-3H2,1H3/b13-9+,18-6+
InChIKeyPWGOHJOFYDTSPO-VOTGJDOCSA-N
XLogP2.78
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.78
H-Bond Donors ≤ 51
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'}

Analyze methyl (E)-2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate (CID 135400865) is methyl (E)-2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate is COC(=O)C(/C=N/C1CC1)=C(/O)c1cc(F)c(F)cc1F.
What is the InChIKey of methyl (E)-2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate?
The InChIKey is PWGOHJOFYDTSPO-VOTGJDOCSA-N. The full InChI is InChI=1S/C14H12F3NO3/c1-21-14(20)9(6-18-7-2-3-7)13(19)8-4-11(16)12(17)5-10(8)15/h4-7,19H,2-3H2,1H3/b13-9+,18-6+.
What are the key properties of methyl (E)-2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate?
methyl (E)-2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate has a molecular weight of 299.25 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate is sourced from PubChem (CID 135400865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).