ethyl (E)-2-[(2-fluorocyclopropyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methylphenyl)prop-2-enoate

C16H15F4NO3 — CID 135996459

IUPACethyl (E)-2-[(2-fluorocyclopropyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methylphenyl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/C1CC1F)=C(/O)c1cc(F)c(F)c(C)c1F
InChIInChI=1S/C16H15F4NO3/c1-3-24-16(23)9(6-21-12-5-10(12)17)15(22)8-4-11(18)14(20)7(2)13(8)19/h4,6,10,12,22H,3,5H2,1-2H3/b15-9+,21-6+
InChIKeyOJBNTQVLUKOWQU-SMDXOVKASA-N
MW345.29 g/mol
LogP3.43
Rot. Bonds5

About ethyl (E)-2-[(2-fluorocyclopropyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methylphenyl)prop-2-enoate

ethyl (E)-2-[(2-fluorocyclopropyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methylphenyl)prop-2-enoate (PubChem CID 135996459) has the molecular formula C16H15F4NO3 and a molecular weight of 345.29 g/mol. Its IUPAC name is ethyl (E)-2-[(2-fluorocyclopropyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(2-fluorocyclopropyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methylphenyl)prop-2-enoate
PubChem CID135996459
Molecular FormulaC16H15F4NO3
Molecular Weight345.29 g/mol
Exact Mass345.10
IUPAC Nameethyl (E)-2-[(2-fluorocyclopropyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methylphenyl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/C1CC1F)=C(/O)c1cc(F)c(F)c(C)c1F
InChIInChI=1S/C16H15F4NO3/c1-3-24-16(23)9(6-21-12-5-10(12)17)15(22)8-4-11(18)14(20)7(2)13(8)19/h4,6,10,12,22H,3,5H2,1-2H3/b15-9+,21-6+
InChIKeyOJBNTQVLUKOWQU-SMDXOVKASA-N
XLogP3.43
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 53.43
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(2-fluorocyclopropyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-[(2-fluorocyclopropyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methylphenyl)prop-2-enoate (CID 135996459) is ethyl (E)-2-[(2-fluorocyclopropyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(2-fluorocyclopropyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-[(2-fluorocyclopropyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methylphenyl)prop-2-enoate is CCOC(=O)C(/C=N/C1CC1F)=C(/O)c1cc(F)c(F)c(C)c1F.
What is the InChIKey of ethyl (E)-2-[(2-fluorocyclopropyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methylphenyl)prop-2-enoate?
The InChIKey is OJBNTQVLUKOWQU-SMDXOVKASA-N. The full InChI is InChI=1S/C16H15F4NO3/c1-3-24-16(23)9(6-21-12-5-10(12)17)15(22)8-4-11(18)14(20)7(2)13(8)19/h4,6,10,12,22H,3,5H2,1-2H3/b15-9+,21-6+.
What are the key properties of ethyl (E)-2-[(2-fluorocyclopropyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methylphenyl)prop-2-enoate?
ethyl (E)-2-[(2-fluorocyclopropyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methylphenyl)prop-2-enoate has a molecular weight of 345.29 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(2-fluorocyclopropyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 135996459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).