ethyl (Z)-3-hydroxy-2-(methyliminomethyl)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate

C13H11F4NO3 — CID 135973410

IUPACethyl (Z)-3-hydroxy-2-(methyliminomethyl)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/C)=C(\O)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C13H11F4NO3/c1-3-21-13(20)6(5-18-2)12(19)9-10(16)7(14)4-8(15)11(9)17/h4-5,19H,3H2,1-2H3/b12-6-,18-5+
InChIKeySRAYYTVWYCIWNK-RFHQQVIFSA-N
MW305.23 g/mol
LogP2.78
Rot. Bonds4

About ethyl (Z)-3-hydroxy-2-(methyliminomethyl)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate

ethyl (Z)-3-hydroxy-2-(methyliminomethyl)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate (PubChem CID 135973410) has the molecular formula C13H11F4NO3 and a molecular weight of 305.23 g/mol. Its IUPAC name is ethyl (Z)-3-hydroxy-2-(methyliminomethyl)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-hydroxy-2-(methyliminomethyl)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
PubChem CID135973410
Molecular FormulaC13H11F4NO3
Molecular Weight305.23 g/mol
Exact Mass305.07
IUPAC Nameethyl (Z)-3-hydroxy-2-(methyliminomethyl)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/C)=C(\O)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C13H11F4NO3/c1-3-21-13(20)6(5-18-2)12(19)9-10(16)7(14)4-8(15)11(9)17/h4-5,19H,3H2,1-2H3/b12-6-,18-5+
InChIKeySRAYYTVWYCIWNK-RFHQQVIFSA-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 ≤ 500305.23
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-hydroxy-2-(methyliminomethyl)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-hydroxy-2-(methyliminomethyl)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate (CID 135973410) is ethyl (Z)-3-hydroxy-2-(methyliminomethyl)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-hydroxy-2-(methyliminomethyl)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-hydroxy-2-(methyliminomethyl)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate is CCOC(=O)C(/C=N/C)=C(\O)c1c(F)c(F)cc(F)c1F.
What is the InChIKey of ethyl (Z)-3-hydroxy-2-(methyliminomethyl)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate?
The InChIKey is SRAYYTVWYCIWNK-RFHQQVIFSA-N. The full InChI is InChI=1S/C13H11F4NO3/c1-3-21-13(20)6(5-18-2)12(19)9-10(16)7(14)4-8(15)11(9)17/h4-5,19H,3H2,1-2H3/b12-6-,18-5+.
What are the key properties of ethyl (Z)-3-hydroxy-2-(methyliminomethyl)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate?
ethyl (Z)-3-hydroxy-2-(methyliminomethyl)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate has a molecular weight of 305.23 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 ethyl (Z)-3-hydroxy-2-(methyliminomethyl)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate is sourced from PubChem (CID 135973410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).