ethyl (E)-4,4,5,5,6,6,6-heptafluoro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]hex-2-enoate

C16H14F7NO4 — CID 137211307

IUPACethyl (E)-4,4,5,5,6,6,6-heptafluoro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]hex-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(OC)cc1)=C(/O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H14F7NO4/c1-3-28-13(26)11(8-24-9-4-6-10(27-2)7-5-9)12(25)14(17,18)15(19,20)16(21,22)23/h4-8,25H,3H2,1-2H3/b12-11+,24-8+
InChIKeyVYBRILYCMKMADQ-BVRXPHCDSA-N
MW417.28 g/mol
LogP4.61
Rot. Bonds7

About ethyl (E)-4,4,5,5,6,6,6-heptafluoro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]hex-2-enoate

ethyl (E)-4,4,5,5,6,6,6-heptafluoro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]hex-2-enoate (PubChem CID 137211307) has the molecular formula C16H14F7NO4 and a molecular weight of 417.28 g/mol. Its IUPAC name is ethyl (E)-4,4,5,5,6,6,6-heptafluoro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]hex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4,4,5,5,6,6,6-heptafluoro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]hex-2-enoate
PubChem CID137211307
Molecular FormulaC16H14F7NO4
Molecular Weight417.28 g/mol
Exact Mass417.08
IUPAC Nameethyl (E)-4,4,5,5,6,6,6-heptafluoro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]hex-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(OC)cc1)=C(/O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H14F7NO4/c1-3-28-13(26)11(8-24-9-4-6-10(27-2)7-5-9)12(25)14(17,18)15(19,20)16(21,22)23/h4-8,25H,3H2,1-2H3/b12-11+,24-8+
InChIKeyVYBRILYCMKMADQ-BVRXPHCDSA-N
XLogP4.61
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 54.61
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze ethyl (E)-4,4,5,5,6,6,6-heptafluoro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]hex-2-enoate with MolForge

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Related Compounds

ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
CID 136799679
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-3-phenylprop-2-enoate
CID 149163330
ethyl (E)-3-(3-bromophenyl)-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]prop-2-enoate
CID 171853934
ethyl N-[(Z)-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoyl]carbamate
CID 135907083
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
ethyl (Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-2-(4-methoxyphenyl)dec-2-enoate
CID 132502674
methyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
CID 135500470
3-amino-2-[(4-methoxyphenyl)iminomethyl]but-2-enoic acid
CID 147710768
2-(4-methoxyphenyl)iminoacetate
CID 22600240
2-(4-methoxyphenyl)iminoacetic acid
CID 21289850
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-(4-methoxyphenyl)iminononanoate
CID 12654231
ethyl (Z)-2-[N-(4-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxypent-2-enoate
CID 102255804

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4,4,5,5,6,6,6-heptafluoro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]hex-2-enoate?
The IUPAC name of ethyl (E)-4,4,5,5,6,6,6-heptafluoro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]hex-2-enoate (CID 137211307) is ethyl (E)-4,4,5,5,6,6,6-heptafluoro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]hex-2-enoate.
What is the SMILES notation for ethyl (E)-4,4,5,5,6,6,6-heptafluoro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]hex-2-enoate?
The canonical SMILES for ethyl (E)-4,4,5,5,6,6,6-heptafluoro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]hex-2-enoate is CCOC(=O)C(/C=N/c1ccc(OC)cc1)=C(/O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl (E)-4,4,5,5,6,6,6-heptafluoro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]hex-2-enoate?
The InChIKey is VYBRILYCMKMADQ-BVRXPHCDSA-N. The full InChI is InChI=1S/C16H14F7NO4/c1-3-28-13(26)11(8-24-9-4-6-10(27-2)7-5-9)12(25)14(17,18)15(19,20)16(21,22)23/h4-8,25H,3H2,1-2H3/b12-11+,24-8+.
What are the key properties of ethyl (E)-4,4,5,5,6,6,6-heptafluoro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]hex-2-enoate?
ethyl (E)-4,4,5,5,6,6,6-heptafluoro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]hex-2-enoate has a molecular weight of 417.28 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4,4,5,5,6,6,6-heptafluoro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]hex-2-enoate is sourced from PubChem (CID 137211307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).