ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate

C18H13F4NO3 — CID 135543663

IUPACethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cc1)=C(\O)c1cc(F)c(F)cc1F
InChIInChI=1S/C18H13F4NO3/c1-2-26-18(25)13(9-23-11-5-3-10(19)4-6-11)17(24)12-7-15(21)16(22)8-14(12)20/h3-9,24H,2H2,1H3/b17-13-,23-9+
InChIKeyDHNPJXZWQJGQDG-HUOJKJFKSA-N
MW367.30 g/mol
LogP4.48
Rot. Bonds5

About ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate

ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate (PubChem CID 135543663) has the molecular formula C18H13F4NO3 and a molecular weight of 367.30 g/mol. Its IUPAC name is ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
PubChem CID135543663
Molecular FormulaC18H13F4NO3
Molecular Weight367.30 g/mol
Exact Mass367.08
IUPAC Nameethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cc1)=C(\O)c1cc(F)c(F)cc1F
InChIInChI=1S/C18H13F4NO3/c1-2-26-18(25)13(9-23-11-5-3-10(19)4-6-11)17(24)12-7-15(21)16(22)8-14(12)20/h3-9,24H,2H2,1H3/b17-13-,23-9+
InChIKeyDHNPJXZWQJGQDG-HUOJKJFKSA-N
XLogP4.48
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.30
LogP ≤ 54.48
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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Related Compounds

ethyl (E)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135482346
ethyl (E)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2-methylphenyl)prop-2-enoate
CID 135452404
ethyl (Z)-2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135467774
ethyl (E)-2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135499059
ethyl 2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 160777120
ethyl 3-(4-bromo-2-chlorophenyl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 149163520
ethyl (E)-3-hydroxy-2-(quinolin-5-yliminomethyl)-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135464528
ethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 149163279
ethyl (Z)-2-[(3,4-dimethylphenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate
CID 135434068
ethyl 3-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-hydroxy-2-[(4-morpholin-4-ylphenyl)iminomethyl]prop-2-enoate
CID 149163268
ethyl (Z)-2-[(3,4-dichlorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate
CID 135546184
methyl (Z)-3-(3-chloro-6,7-difluoronaphthalen-2-yl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 135624465

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate (CID 135543663) is ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate is CCOC(=O)C(/C=N/c1ccc(F)cc1)=C(\O)c1cc(F)c(F)cc1F.
What is the InChIKey of ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate?
The InChIKey is DHNPJXZWQJGQDG-HUOJKJFKSA-N. The full InChI is InChI=1S/C18H13F4NO3/c1-2-26-18(25)13(9-23-11-5-3-10(19)4-6-11)17(24)12-7-15(21)16(22)8-14(12)20/h3-9,24H,2H2,1H3/b17-13-,23-9+.
What are the key properties of ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate?
ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate has a molecular weight of 367.30 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate is sourced from PubChem (CID 135543663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).