ethyl (Z)-2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluoro-3-methylphenyl)prop-2-enoate

C15H16F3NO3 — CID 135708767

IUPACethyl (Z)-2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluoro-3-methylphenyl)prop-2-enoate
SMILESCC/N=C/C(C(=O)OCC)=C(/O)c1cc(F)c(F)c(C)c1F
InChIInChI=1S/C15H16F3NO3/c1-4-19-7-10(15(21)22-5-2)14(20)9-6-11(16)13(18)8(3)12(9)17/h6-7,20H,4-5H2,1-3H3/b14-10-,19-7+
InChIKeyOSFCSEICAGPQFK-HQPHURKGSA-N
MW315.29 g/mol
LogP3.34
Rot. Bonds5

About ethyl (Z)-2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluoro-3-methylphenyl)prop-2-enoate

ethyl (Z)-2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluoro-3-methylphenyl)prop-2-enoate (PubChem CID 135708767) has the molecular formula C15H16F3NO3 and a molecular weight of 315.29 g/mol. Its IUPAC name is ethyl (Z)-2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluoro-3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluoro-3-methylphenyl)prop-2-enoate
PubChem CID135708767
Molecular FormulaC15H16F3NO3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Nameethyl (Z)-2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluoro-3-methylphenyl)prop-2-enoate
SMILESCC/N=C/C(C(=O)OCC)=C(/O)c1cc(F)c(F)c(C)c1F
InChIInChI=1S/C15H16F3NO3/c1-4-19-7-10(15(21)22-5-2)14(20)9-6-11(16)13(18)8(3)12(9)17/h6-7,20H,4-5H2,1-3H3/b14-10-,19-7+
InChIKeyOSFCSEICAGPQFK-HQPHURKGSA-N
XLogP3.34
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 53.34
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluoro-3-methylphenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluoro-3-methylphenyl)prop-2-enoate (CID 135708767) is ethyl (Z)-2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluoro-3-methylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluoro-3-methylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluoro-3-methylphenyl)prop-2-enoate is CC/N=C/C(C(=O)OCC)=C(/O)c1cc(F)c(F)c(C)c1F.
What is the InChIKey of ethyl (Z)-2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluoro-3-methylphenyl)prop-2-enoate?
The InChIKey is OSFCSEICAGPQFK-HQPHURKGSA-N. The full InChI is InChI=1S/C15H16F3NO3/c1-4-19-7-10(15(21)22-5-2)14(20)9-6-11(16)13(18)8(3)12(9)17/h6-7,20H,4-5H2,1-3H3/b14-10-,19-7+.
What are the key properties of ethyl (Z)-2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluoro-3-methylphenyl)prop-2-enoate?
ethyl (Z)-2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluoro-3-methylphenyl)prop-2-enoate has a molecular weight of 315.29 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluoro-3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 135708767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).