ethyl (Z)-2-[(3,4-dimethylphenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate

C25H23FN2O3 — CID 135434068

IUPACethyl (Z)-2-[(3,4-dimethylphenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(C)c(C)c1)=C(\O)c1ccc(-c2ccncc2)cc1F
InChIInChI=1S/C25H23FN2O3/c1-4-31-25(30)22(15-28-20-7-5-16(2)17(3)13-20)24(29)21-8-6-19(14-23(21)26)18-9-11-27-12-10-18/h5-15,29H,4H2,1-3H3/b24-22-,28-15+
InChIKeyZVIRNEUQTKADFG-JUQWFJRLSA-N
MW418.47 g/mol
LogP5.74
Rot. Bonds6

About ethyl (Z)-2-[(3,4-dimethylphenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate

ethyl (Z)-2-[(3,4-dimethylphenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate (PubChem CID 135434068) has the molecular formula C25H23FN2O3 and a molecular weight of 418.47 g/mol. Its IUPAC name is ethyl (Z)-2-[(3,4-dimethylphenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[(3,4-dimethylphenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate
PubChem CID135434068
Molecular FormulaC25H23FN2O3
Molecular Weight418.47 g/mol
Exact Mass418.17
IUPAC Nameethyl (Z)-2-[(3,4-dimethylphenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(C)c(C)c1)=C(\O)c1ccc(-c2ccncc2)cc1F
InChIInChI=1S/C25H23FN2O3/c1-4-31-25(30)22(15-28-20-7-5-16(2)17(3)13-20)24(29)21-8-6-19(14-23(21)26)18-9-11-27-12-10-18/h5-15,29H,4H2,1-3H3/b24-22-,28-15+
InChIKeyZVIRNEUQTKADFG-JUQWFJRLSA-N
XLogP5.74
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 (Z)-2-[(3,4-dichlorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate
CID 135546184
ethyl (Z)-2-[(2-fluorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate
CID 135543737
ethyl (E)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135482346
ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135543663
ethyl (E)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2-methylphenyl)prop-2-enoate
CID 135452404
ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-(pyridin-4-yliminomethyl)prop-2-enoate
CID 149163525
ethyl (E)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-(quinolin-6-yliminomethyl)prop-2-enoate
CID 135464540
ethyl 3-(4-bromo-2-chlorophenyl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 149163520
ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-2-[(3-fluoro-4-pyridinyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 173292147
ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-2-[(3-fluoro-4-pyridinyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 135518665
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

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[(3,4-dimethylphenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl (Z)-2-[(3,4-dimethylphenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate (CID 135434068) is ethyl (Z)-2-[(3,4-dimethylphenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[(3,4-dimethylphenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-[(3,4-dimethylphenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate is CCOC(=O)C(/C=N/c1ccc(C)c(C)c1)=C(\O)c1ccc(-c2ccncc2)cc1F.
What is the InChIKey of ethyl (Z)-2-[(3,4-dimethylphenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate?
The InChIKey is ZVIRNEUQTKADFG-JUQWFJRLSA-N. The full InChI is InChI=1S/C25H23FN2O3/c1-4-31-25(30)22(15-28-20-7-5-16(2)17(3)13-20)24(29)21-8-6-19(14-23(21)26)18-9-11-27-12-10-18/h5-15,29H,4H2,1-3H3/b24-22-,28-15+.
What are the key properties of ethyl (Z)-2-[(3,4-dimethylphenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate?
ethyl (Z)-2-[(3,4-dimethylphenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate has a molecular weight of 418.47 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[(3,4-dimethylphenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 135434068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).