ethyl 2-(3-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate

C13H14FNO3 — CID 137060796

IUPACethyl 2-(3-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate
SMILES[H]/N=C(/C(C(=O)OCC)=C(C)O)c1cccc(F)c1
InChIInChI=1S/C13H14FNO3/c1-3-18-13(17)11(8(2)16)12(15)9-5-4-6-10(14)7-9/h4-7,15-16H,3H2,1-2H3/b11-8?,15-12+
InChIKeyCLGFTWYOCGHKDO-ZZNILSDUSA-N
MW251.26 g/mol
LogP2.59
Rot. Bonds4

About ethyl 2-(3-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate

ethyl 2-(3-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate (PubChem CID 137060796) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is ethyl 2-(3-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl 2-(3-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate
PubChem CID137060796
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Nameethyl 2-(3-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate
SMILES[H]/N=C(/C(C(=O)OCC)=C(C)O)c1cccc(F)c1
InChIInChI=1S/C13H14FNO3/c1-3-18-13(17)11(8(2)16)12(15)9-5-4-6-10(14)7-9/h4-7,15-16H,3H2,1-2H3/b11-8?,15-12+
InChIKeyCLGFTWYOCGHKDO-ZZNILSDUSA-N
XLogP2.59
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': '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-(3-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate?
The IUPAC name of ethyl 2-(3-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate (CID 137060796) is ethyl 2-(3-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl 2-(3-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl 2-(3-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate is [H]/N=C(/C(C(=O)OCC)=C(C)O)c1cccc(F)c1.
What is the InChIKey of ethyl 2-(3-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate?
The InChIKey is CLGFTWYOCGHKDO-ZZNILSDUSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-3-18-13(17)11(8(2)16)12(15)9-5-4-6-10(14)7-9/h4-7,15-16H,3H2,1-2H3/b11-8?,15-12+.
What are the key properties of ethyl 2-(3-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate?
ethyl 2-(3-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate has a molecular weight of 251.26 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate is sourced from PubChem (CID 137060796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).