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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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).