ethyl (E)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2-methylphenyl)prop-2-enoate

C19H18FNO3 — CID 135452404

IUPACethyl (E)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2-methylphenyl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cc1)=C(/O)c1ccccc1C
InChIInChI=1S/C19H18FNO3/c1-3-24-19(23)17(12-21-15-10-8-14(20)9-11-15)18(22)16-7-5-4-6-13(16)2/h4-12,22H,3H2,1-2H3/b18-17+,21-12+
InChIKeyUYCQWCDBKIJDAV-ORLWCNKFSA-N
MW327.36 g/mol
LogP4.37
Rot. Bonds5

About ethyl (E)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2-methylphenyl)prop-2-enoate

ethyl (E)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2-methylphenyl)prop-2-enoate (PubChem CID 135452404) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is ethyl (E)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2-methylphenyl)prop-2-enoate
PubChem CID135452404
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Nameethyl (E)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2-methylphenyl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cc1)=C(/O)c1ccccc1C
InChIInChI=1S/C19H18FNO3/c1-3-24-19(23)17(12-21-15-10-8-14(20)9-11-15)18(22)16-7-5-4-6-13(16)2/h4-12,22H,3H2,1-2H3/b18-17+,21-12+
InChIKeyUYCQWCDBKIJDAV-ORLWCNKFSA-N
XLogP4.37
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135543663
ethyl 3-(4-bromo-2-chlorophenyl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 149163520
ethyl (E)-2-[(4-bromophenyl)iminomethyl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enoate
CID 135467083
ethyl (Z)-3-(2-chlorophenyl)-3-hydroxy-2-[(4-propan-2-ylphenyl)iminomethyl]prop-2-enoate
CID 135611085
ethyl (E)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135482346
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-3-phenylprop-2-enoate
CID 149163330
ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-(pyridin-4-yliminomethyl)prop-2-enoate
CID 149163525
ethyl (Z)-2-[(3,4-dimethylphenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate
CID 135434068
methyl (Z)-3-hydroxy-3-(2-methoxyphenyl)-2-(phenyliminomethyl)prop-2-enoate
CID 166436991
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 (E)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2-methylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2-methylphenyl)prop-2-enoate (CID 135452404) is ethyl (E)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2-methylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2-methylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2-methylphenyl)prop-2-enoate is CCOC(=O)C(/C=N/c1ccc(F)cc1)=C(/O)c1ccccc1C.
What is the InChIKey of ethyl (E)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2-methylphenyl)prop-2-enoate?
The InChIKey is UYCQWCDBKIJDAV-ORLWCNKFSA-N. The full InChI is InChI=1S/C19H18FNO3/c1-3-24-19(23)17(12-21-15-10-8-14(20)9-11-15)18(22)16-7-5-4-6-13(16)2/h4-12,22H,3H2,1-2H3/b18-17+,21-12+.
What are the key properties of ethyl (E)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2-methylphenyl)prop-2-enoate?
ethyl (E)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2-methylphenyl)prop-2-enoate has a molecular weight of 327.36 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 135452404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).