methyl (E)-2-(2-fluoro-6-methylbenzenecarboximidoyl)-3-hydroxynon-2-enoate

C18H24FNO3 — CID 142057699

IUPACmethyl (E)-2-(2-fluoro-6-methylbenzenecarboximidoyl)-3-hydroxynon-2-enoate
SMILES[H]/N=C(C(\C(=O)OC)=C(/O)CCCCCC)/c1c(C)cccc1F
InChIInChI=1S/C18H24FNO3/c1-4-5-6-7-11-14(21)16(18(22)23-3)17(20)15-12(2)9-8-10-13(15)19/h8-10,20-21H,4-7,11H2,1-3H3/b16-14+,20-17-
InChIKeyMZKVSSGIXLWFJN-HQUHVIRSSA-N
MW321.39 g/mol
LogP4.46
Rot. Bonds8

About methyl (E)-2-(2-fluoro-6-methylbenzenecarboximidoyl)-3-hydroxynon-2-enoate

methyl (E)-2-(2-fluoro-6-methylbenzenecarboximidoyl)-3-hydroxynon-2-enoate (PubChem CID 142057699) has the molecular formula C18H24FNO3 and a molecular weight of 321.39 g/mol. Its IUPAC name is methyl (E)-2-(2-fluoro-6-methylbenzenecarboximidoyl)-3-hydroxynon-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(2-fluoro-6-methylbenzenecarboximidoyl)-3-hydroxynon-2-enoate
PubChem CID142057699
Molecular FormulaC18H24FNO3
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Namemethyl (E)-2-(2-fluoro-6-methylbenzenecarboximidoyl)-3-hydroxynon-2-enoate
SMILES[H]/N=C(C(\C(=O)OC)=C(/O)CCCCCC)/c1c(C)cccc1F
InChIInChI=1S/C18H24FNO3/c1-4-5-6-7-11-14(21)16(18(22)23-3)17(20)15-12(2)9-8-10-13(15)19/h8-10,20-21H,4-7,11H2,1-3H3/b16-14+,20-17-
InChIKeyMZKVSSGIXLWFJN-HQUHVIRSSA-N
XLogP4.46
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-acetyl-3-amino-3-phenylacrylate
CID 135488864
2-(Amino-phenyl-methylene)-3-oxo-butyric acid methyl ester
CID 135415749
2,2,2-Trifluoroethyl 1-hydroxy-3-iminoindene-2-carboxylate
CID 139050187
Methyl 2-butan-2-ylidene-6-(2,6-difluorophenyl)-5-fluoro-3-iminohept-5-enoate
CID 123833656
ethyl (Z)-2-(3-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate
CID 136000864
Methyl 2-[1-amino-1-(4-fluorophenyl)methylene]-4-methyl-3-oxopentanoate
CID 136377660
Methyl 3-amino-2-[1-(4-fluorophenyl)methanoyl]-4-methylpent-2-enoate
CID 136377661
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
(E)-2-(3,5-difluorobenzenecarboximidoyl)-3-hydroxybut-2-enoic acid
CID 136489777
Ethyl 2-(3-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate
CID 137060796

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(2-fluoro-6-methylbenzenecarboximidoyl)-3-hydroxynon-2-enoate?
The IUPAC name of methyl (E)-2-(2-fluoro-6-methylbenzenecarboximidoyl)-3-hydroxynon-2-enoate (CID 142057699) is methyl (E)-2-(2-fluoro-6-methylbenzenecarboximidoyl)-3-hydroxynon-2-enoate.
What is the SMILES notation for methyl (E)-2-(2-fluoro-6-methylbenzenecarboximidoyl)-3-hydroxynon-2-enoate?
The canonical SMILES for methyl (E)-2-(2-fluoro-6-methylbenzenecarboximidoyl)-3-hydroxynon-2-enoate is [H]/N=C(C(\C(=O)OC)=C(/O)CCCCCC)/c1c(C)cccc1F.
What is the InChIKey of methyl (E)-2-(2-fluoro-6-methylbenzenecarboximidoyl)-3-hydroxynon-2-enoate?
The InChIKey is MZKVSSGIXLWFJN-HQUHVIRSSA-N. The full InChI is InChI=1S/C18H24FNO3/c1-4-5-6-7-11-14(21)16(18(22)23-3)17(20)15-12(2)9-8-10-13(15)19/h8-10,20-21H,4-7,11H2,1-3H3/b16-14+,20-17-.
What are the key properties of methyl (E)-2-(2-fluoro-6-methylbenzenecarboximidoyl)-3-hydroxynon-2-enoate?
methyl (E)-2-(2-fluoro-6-methylbenzenecarboximidoyl)-3-hydroxynon-2-enoate has a molecular weight of 321.39 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(2-fluoro-6-methylbenzenecarboximidoyl)-3-hydroxynon-2-enoate is sourced from PubChem (CID 142057699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).