methyl 4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-2-fluorobenzoate

C13H15FO4 — CID 156640185

IUPACmethyl 4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-2-fluorobenzoate
SMILESCCOC(O)/C=C/c1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C13H15FO4/c1-3-18-12(15)7-5-9-4-6-10(11(14)8-9)13(16)17-2/h4-8,12,15H,3H2,1-2H3/b7-5+
InChIKeyUCJOGMZFXUBJFH-FNORWQNLSA-N
MW254.26 g/mol
LogP1.98
Rot. Bonds5

About methyl 4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-2-fluorobenzoate

methyl 4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-2-fluorobenzoate (PubChem CID 156640185) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is methyl 4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-2-fluorobenzoate
PubChem CID156640185
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Namemethyl 4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-2-fluorobenzoate
SMILESCCOC(O)/C=C/c1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C13H15FO4/c1-3-18-12(15)7-5-9-4-6-10(11(14)8-9)13(16)17-2/h4-8,12,15H,3H2,1-2H3/b7-5+
InChIKeyUCJOGMZFXUBJFH-FNORWQNLSA-N
XLogP1.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-2-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-fluoro-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 164898754
2-chloro-4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-6-fluorobenzaldehyde
CID 130330745
methyl 2-(1-ethoxy-2-oxoethoxy)-5-fluorobenzoate
CID 23614467
methyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate
CID 106698392
methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorobenzoate
CID 171874646
methyl 2-fluoro-4-prop-1-en-2-ylbenzoate
CID 171572331
methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate
CID 10528197
methyl 2-amino-5-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 169480837
methyl 5-(3-amino-3-oxoprop-1-enyl)-2-fluorobenzoate
CID 169482221
tert-butyl 2-fluoro-4-formylbenzoate
CID 86607392
methyl 4-(2-bromoethyl)-2-fluorobenzoate
CID 174467510
(4-bromo-2-fluorophenyl)methanol;methyl 4-bromo-2-fluorobenzoate
CID 161186982

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-2-fluorobenzoate (CID 156640185) is methyl 4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-2-fluorobenzoate is CCOC(O)/C=C/c1ccc(C(=O)OC)c(F)c1.
What is the InChIKey of methyl 4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-2-fluorobenzoate?
The InChIKey is UCJOGMZFXUBJFH-FNORWQNLSA-N. The full InChI is InChI=1S/C13H15FO4/c1-3-18-12(15)7-5-9-4-6-10(11(14)8-9)13(16)17-2/h4-8,12,15H,3H2,1-2H3/b7-5+.
What are the key properties of methyl 4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-2-fluorobenzoate?
methyl 4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-2-fluorobenzoate has a molecular weight of 254.26 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-2-fluorobenzoate is sourced from PubChem (CID 156640185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).