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

C19H14F5NO3 — CID 149163272

IUPACethyl 2-(2,4-difluorobenzenecarboximidoyl)-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)cc1F
InChIInChI=1S/C19H14F5NO3/c1-3-28-19(27)15(17(25)10-5-4-9(20)6-11(10)21)18(26)14-8(2)16(24)13(23)7-12(14)22/h4-7,25-26H,3H2,1-2H3/b18-15?,25-17+
InChIKeyDAAJPYLYAYWCEN-HCTSYWEESA-N
MW399.32 g/mol
LogP4.59
Rot. Bonds5

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

ethyl 2-(2,4-difluorobenzenecarboximidoyl)-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoate (PubChem CID 149163272) has the molecular formula C19H14F5NO3 and a molecular weight of 399.32 g/mol. Its IUPAC name is ethyl 2-(2,4-difluorobenzenecarboximidoyl)-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(2,4-difluorobenzenecarboximidoyl)-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoate
PubChem CID149163272
Molecular FormulaC19H14F5NO3
Molecular Weight399.32 g/mol
Exact Mass399.09
IUPAC Nameethyl 2-(2,4-difluorobenzenecarboximidoyl)-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)cc1F
InChIInChI=1S/C19H14F5NO3/c1-3-28-19(27)15(17(25)10-5-4-9(20)6-11(10)21)18(26)14-8(2)16(24)13(23)7-12(14)22/h4-7,25-26H,3H2,1-2H3/b18-15?,25-17+
InChIKeyDAAJPYLYAYWCEN-HCTSYWEESA-N
XLogP4.59
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 54.59
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-difluorobenzenecarboximidoyl)-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoate?
The IUPAC name of ethyl 2-(2,4-difluorobenzenecarboximidoyl)-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoate (CID 149163272) is ethyl 2-(2,4-difluorobenzenecarboximidoyl)-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(2,4-difluorobenzenecarboximidoyl)-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoate?
The canonical SMILES for ethyl 2-(2,4-difluorobenzenecarboximidoyl)-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)cc1F.
What is the InChIKey of ethyl 2-(2,4-difluorobenzenecarboximidoyl)-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoate?
The InChIKey is DAAJPYLYAYWCEN-HCTSYWEESA-N. The full InChI is InChI=1S/C19H14F5NO3/c1-3-28-19(27)15(17(25)10-5-4-9(20)6-11(10)21)18(26)14-8(2)16(24)13(23)7-12(14)22/h4-7,25-26H,3H2,1-2H3/b18-15?,25-17+.
What are the key properties of ethyl 2-(2,4-difluorobenzenecarboximidoyl)-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoate?
ethyl 2-(2,4-difluorobenzenecarboximidoyl)-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoate has a molecular weight of 399.32 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-difluorobenzenecarboximidoyl)-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 149163272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).