ethyl 2-(4-fluorobenzenecarboximidoyl)-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoate

C19H15F4NO3 — CID 151854639

IUPACethyl 2-(4-fluorobenzenecarboximidoyl)-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoate
SMILES[H]/N=C(/C(C(=O)OCC)=C(O)c1c(F)cc(F)c(F)c1C)c1ccc(F)cc1
InChIInChI=1S/C19H15F4NO3/c1-3-27-19(26)15(17(24)10-4-6-11(20)7-5-10)18(25)14-9(2)16(23)13(22)8-12(14)21/h4-8,24-25H,3H2,1-2H3/b18-15?,24-17+
InChIKeyNWPSYBLPFHQUAS-ASISVDOGSA-N
MW381.33 g/mol
LogP4.45
Rot. Bonds5

About ethyl 2-(4-fluorobenzenecarboximidoyl)-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoate

ethyl 2-(4-fluorobenzenecarboximidoyl)-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoate (PubChem CID 151854639) has the molecular formula C19H15F4NO3 and a molecular weight of 381.33 g/mol. Its IUPAC name is ethyl 2-(4-fluorobenzenecarboximidoyl)-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(4-fluorobenzenecarboximidoyl)-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoate
PubChem CID151854639
Molecular FormulaC19H15F4NO3
Molecular Weight381.33 g/mol
Exact Mass381.10
IUPAC Nameethyl 2-(4-fluorobenzenecarboximidoyl)-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoate
SMILES[H]/N=C(/C(C(=O)OCC)=C(O)c1c(F)cc(F)c(F)c1C)c1ccc(F)cc1
InChIInChI=1S/C19H15F4NO3/c1-3-27-19(26)15(17(24)10-4-6-11(20)7-5-10)18(25)14-9(2)16(23)13(22)8-12(14)21/h4-8,24-25H,3H2,1-2H3/b18-15?,24-17+
InChIKeyNWPSYBLPFHQUAS-ASISVDOGSA-N
XLogP4.45
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 54.45
H-Bond Donors ≤ 52
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

[(Z)-[2-methoxy-1-(2-prop-2-enylphenyl)ethylidene]amino] 2,3,4,5,6-pentafluorobenzoate
CID 11258053
2,2,2-Trifluoroethyl 1-hydroxy-3-iminoindene-2-carboxylate
CID 139050187
ethyl (Z)-2-(3-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate
CID 136000864
2-[Amino-(4-fluoro-phenyl)-methylene]-3-oxo-butyric acid ethyl ester
CID 136414288
2-[Amino-(2-fluoro-phenyl)-methylene]-3-oxo-butyric acid ethyl ester
CID 136414290
methyl (2E)-2-[(4-fluorophenyl)-hydroxymethylidene]-3-iminobutanoate
CID 136489749
Ethyl 2-(3-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate
CID 137060796
Butyl 5-fluoro-3-hydroxy-1-iminoindene-2-carboxylate
CID 141486706
methyl (E)-2-(2,6-difluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate
CID 142057695
methyl (E)-2-(2-fluoro-6-methylbenzenecarboximidoyl)-3-hydroxynon-2-enoate
CID 142057699
methyl (E)-2-(2-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate
CID 142057721
Ethyl 2-(2,4-difluorobenzenecarboximidoyl)-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoate
CID 149163272

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorobenzenecarboximidoyl)-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoate?
The IUPAC name of ethyl 2-(4-fluorobenzenecarboximidoyl)-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoate (CID 151854639) is ethyl 2-(4-fluorobenzenecarboximidoyl)-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(4-fluorobenzenecarboximidoyl)-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoate?
The canonical SMILES for ethyl 2-(4-fluorobenzenecarboximidoyl)-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoate is [H]/N=C(/C(C(=O)OCC)=C(O)c1c(F)cc(F)c(F)c1C)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-(4-fluorobenzenecarboximidoyl)-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoate?
The InChIKey is NWPSYBLPFHQUAS-ASISVDOGSA-N. The full InChI is InChI=1S/C19H15F4NO3/c1-3-27-19(26)15(17(24)10-4-6-11(20)7-5-10)18(25)14-9(2)16(23)13(22)8-12(14)21/h4-8,24-25H,3H2,1-2H3/b18-15?,24-17+.
What are the key properties of ethyl 2-(4-fluorobenzenecarboximidoyl)-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoate?
ethyl 2-(4-fluorobenzenecarboximidoyl)-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoate has a molecular weight of 381.33 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorobenzenecarboximidoyl)-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 151854639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).