(E)-3-[2-[(3-fluoro-4-methylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid

C15H13FO3S — CID 107170226

IUPAC(E)-3-[2-[(3-fluoro-4-methylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCc1ccc(OCc2sccc2/C=C/C(=O)O)cc1F
InChIInChI=1S/C15H13FO3S/c1-10-2-4-12(8-13(10)16)19-9-14-11(6-7-20-14)3-5-15(17)18/h2-8H,9H2,1H3,(H,17,18)/b5-3+
InChIKeyMTILUDNTHPLJGS-HWKANZROSA-N
MW292.33 g/mol
LogP3.87
Rot. Bonds5

About (E)-3-[2-[(3-fluoro-4-methylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid

(E)-3-[2-[(3-fluoro-4-methylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 107170226) has the molecular formula C15H13FO3S and a molecular weight of 292.33 g/mol. Its IUPAC name is (E)-3-[2-[(3-fluoro-4-methylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(3-fluoro-4-methylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID107170226
Molecular FormulaC15H13FO3S
Molecular Weight292.33 g/mol
Exact Mass292.06
IUPAC Name(E)-3-[2-[(3-fluoro-4-methylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCc1ccc(OCc2sccc2/C=C/C(=O)O)cc1F
InChIInChI=1S/C15H13FO3S/c1-10-2-4-12(8-13(10)16)19-9-14-11(6-7-20-14)3-5-15(17)18/h2-8H,9H2,1H3,(H,17,18)/b5-3+
InChIKeyMTILUDNTHPLJGS-HWKANZROSA-N
XLogP3.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.87
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

3-[2-[(2-ethoxyphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917718
3-[2-(butoxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918369
(E)-3-[2-(2,2-difluoroethoxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 82006090
3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918255
2-[(3-fluoro-4-methylphenoxy)methyl]-1,3-thiazole
CID 99836749
ethane;2-(3-fluoro-4-methylphenoxy)acetic acid
CID 155714293
3-(3-fluoro-4-methylphenoxy)propanoic acid
CID 107168344
2-fluoro-5-[(3-fluoro-4-methylphenoxy)methyl]benzoic acid
CID 107881304
3-[4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid
CID 79881581
2-(3-fluoro-4-methylphenoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 107170989
(E)-3-[2-[(3-bromophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid
CID 82832113
1-(3-bromothiophen-2-yl)-2-(3-fluoro-4-methylphenoxy)ethanone
CID 107169832

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(3-fluoro-4-methylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(3-fluoro-4-methylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid (CID 107170226) is (E)-3-[2-[(3-fluoro-4-methylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(3-fluoro-4-methylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(3-fluoro-4-methylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid is Cc1ccc(OCc2sccc2/C=C/C(=O)O)cc1F.
What is the InChIKey of (E)-3-[2-[(3-fluoro-4-methylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is MTILUDNTHPLJGS-HWKANZROSA-N. The full InChI is InChI=1S/C15H13FO3S/c1-10-2-4-12(8-13(10)16)19-9-14-11(6-7-20-14)3-5-15(17)18/h2-8H,9H2,1H3,(H,17,18)/b5-3+.
What are the key properties of (E)-3-[2-[(3-fluoro-4-methylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid?
(E)-3-[2-[(3-fluoro-4-methylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 292.33 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(3-fluoro-4-methylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 107170226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).