3-(4-ethoxy-3-methoxyphenyl)-2-fluoroprop-2-enoic acid

C12H13FO4 — CID 79726801

IUPAC3-(4-ethoxy-3-methoxyphenyl)-2-fluoroprop-2-enoic acid
SMILESCCOc1ccc(C=C(F)C(=O)O)cc1OC
InChIInChI=1S/C12H13FO4/c1-3-17-10-5-4-8(7-11(10)16-2)6-9(13)12(14)15/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyGSHYZOALQOXVPY-UHFFFAOYSA-N
MW240.23 g/mol
LogP2.49
Rot. Bonds5

About 3-(4-ethoxy-3-methoxyphenyl)-2-fluoroprop-2-enoic acid

3-(4-ethoxy-3-methoxyphenyl)-2-fluoroprop-2-enoic acid (PubChem CID 79726801) has the molecular formula C12H13FO4 and a molecular weight of 240.23 g/mol. Its IUPAC name is 3-(4-ethoxy-3-methoxyphenyl)-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name3-(4-ethoxy-3-methoxyphenyl)-2-fluoroprop-2-enoic acid
PubChem CID79726801
Molecular FormulaC12H13FO4
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Name3-(4-ethoxy-3-methoxyphenyl)-2-fluoroprop-2-enoic acid
SMILESCCOc1ccc(C=C(F)C(=O)O)cc1OC
InChIInChI=1S/C12H13FO4/c1-3-17-10-5-4-8(7-11(10)16-2)6-9(13)12(14)15/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyGSHYZOALQOXVPY-UHFFFAOYSA-N
XLogP2.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoic acid
CID 2793668
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 83951988
3-(4-ethoxyphenyl)-2-fluoroprop-2-enoic acid
CID 79726253
2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methylbutanal
CID 79335307
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 4533671
2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methylbutan-1-ol
CID 79335808
(Z)-2-(4-hydroxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoic acid
CID 83952138
(E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 66838905
N,N'-bis[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 6004946
3-(3-ethoxy-4-methoxyphenyl)-2-methylprop-2-en-1-ol
CID 79335593
3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile
CID 5201241
(E)-3-(3-ethoxy-4-propoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 20987581

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-3-methoxyphenyl)-2-fluoroprop-2-enoic acid?
The IUPAC name of 3-(4-ethoxy-3-methoxyphenyl)-2-fluoroprop-2-enoic acid (CID 79726801) is 3-(4-ethoxy-3-methoxyphenyl)-2-fluoroprop-2-enoic acid.
What is the SMILES notation for 3-(4-ethoxy-3-methoxyphenyl)-2-fluoroprop-2-enoic acid?
The canonical SMILES for 3-(4-ethoxy-3-methoxyphenyl)-2-fluoroprop-2-enoic acid is CCOc1ccc(C=C(F)C(=O)O)cc1OC.
What is the InChIKey of 3-(4-ethoxy-3-methoxyphenyl)-2-fluoroprop-2-enoic acid?
The InChIKey is GSHYZOALQOXVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4/c1-3-17-10-5-4-8(7-11(10)16-2)6-9(13)12(14)15/h4-7H,3H2,1-2H3,(H,14,15).
What are the key properties of 3-(4-ethoxy-3-methoxyphenyl)-2-fluoroprop-2-enoic acid?
3-(4-ethoxy-3-methoxyphenyl)-2-fluoroprop-2-enoic acid has a molecular weight of 240.23 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-3-methoxyphenyl)-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 79726801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).