(E)-2-fluoro-3-(4-methoxy-2,3,6-trimethylphenyl)prop-2-enoic acid

C13H15FO3 — CID 20508469

IUPAC(E)-2-fluoro-3-(4-methoxy-2,3,6-trimethylphenyl)prop-2-enoic acid
SMILESCOc1cc(C)c(/C=C(/F)C(=O)O)c(C)c1C
InChIInChI=1S/C13H15FO3/c1-7-5-12(17-4)9(3)8(2)10(7)6-11(14)13(15)16/h5-6H,1-4H3,(H,15,16)/b11-6+
InChIKeyNWUWXLYIOUXMRF-IZZDOVSWSA-N
MW238.26 g/mol
LogP3.02
Rot. Bonds3

About (E)-2-fluoro-3-(4-methoxy-2,3,6-trimethylphenyl)prop-2-enoic acid

(E)-2-fluoro-3-(4-methoxy-2,3,6-trimethylphenyl)prop-2-enoic acid (PubChem CID 20508469) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is (E)-2-fluoro-3-(4-methoxy-2,3,6-trimethylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-fluoro-3-(4-methoxy-2,3,6-trimethylphenyl)prop-2-enoic acid
PubChem CID20508469
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Name(E)-2-fluoro-3-(4-methoxy-2,3,6-trimethylphenyl)prop-2-enoic acid
SMILESCOc1cc(C)c(/C=C(/F)C(=O)O)c(C)c1C
InChIInChI=1S/C13H15FO3/c1-7-5-12(17-4)9(3)8(2)10(7)6-11(14)13(15)16/h5-6H,1-4H3,(H,15,16)/b11-6+
InChIKeyNWUWXLYIOUXMRF-IZZDOVSWSA-N
XLogP3.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-2-fluoro-7-(4-methoxy-2,3,6-trimethylphenyl)-5-methylhepta-2,4,6-trienoic acid
CID 54554255
(E)-2-fluoro-3-(2,4,6-trimethylphenyl)prop-2-enoic acid
CID 131609027
5-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,6,7-trimethylnona-2,4,6,8-tetraenoic acid
CID 54269110
2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienal
CID 54083876
(E)-3-(2-chloro-6-methoxyphenyl)-2-fluoroprop-2-enoic acid
CID 104816692
(2E,4E,6Z,8E)-6-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 88735385
ethyl (2Z,4E)-2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienoate
CID 13065012
7-(4-methoxy-2,3,6-trimethylphenyl)-5-methylhepta-2,4,6-trienoic acid
CID 54388064
4-[4-[(E)-2-(4-methoxy-2,3,6-trimethylphenyl)ethenyl]phenyl]benzoic acid
CID 84820412
(E)-3-(2,5-dimethoxy-3,6-dimethylphenyl)prop-2-enoic acid
CID 15125086
(Z)-2-fluoro-3-(4-fluoro-2-methoxyphenyl)prop-2-enoic acid
CID 155664666
2,5-dimethoxy-3,6-dimethylbenzoic acid
CID 23538696

Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-3-(4-methoxy-2,3,6-trimethylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-fluoro-3-(4-methoxy-2,3,6-trimethylphenyl)prop-2-enoic acid (CID 20508469) is (E)-2-fluoro-3-(4-methoxy-2,3,6-trimethylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-fluoro-3-(4-methoxy-2,3,6-trimethylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-fluoro-3-(4-methoxy-2,3,6-trimethylphenyl)prop-2-enoic acid is COc1cc(C)c(/C=C(/F)C(=O)O)c(C)c1C.
What is the InChIKey of (E)-2-fluoro-3-(4-methoxy-2,3,6-trimethylphenyl)prop-2-enoic acid?
The InChIKey is NWUWXLYIOUXMRF-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H15FO3/c1-7-5-12(17-4)9(3)8(2)10(7)6-11(14)13(15)16/h5-6H,1-4H3,(H,15,16)/b11-6+.
What are the key properties of (E)-2-fluoro-3-(4-methoxy-2,3,6-trimethylphenyl)prop-2-enoic acid?
(E)-2-fluoro-3-(4-methoxy-2,3,6-trimethylphenyl)prop-2-enoic acid has a molecular weight of 238.26 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-3-(4-methoxy-2,3,6-trimethylphenyl)prop-2-enoic acid is sourced from PubChem (CID 20508469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).