3-[5-[(2-methoxyphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid

C15H14O4S — CID 76918116

IUPAC3-[5-[(2-methoxyphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCOc1ccccc1OCc1ccc(C=CC(=O)O)s1
InChIInChI=1S/C15H14O4S/c1-18-13-4-2-3-5-14(13)19-10-12-7-6-11(20-12)8-9-15(16)17/h2-9H,10H2,1H3,(H,16,17)
InChIKeyLYXMQBRBBYOLDX-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.43
Rot. Bonds6

About 3-[5-[(2-methoxyphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[(2-methoxyphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76918116) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-[5-[(2-methoxyphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(2-methoxyphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76918116
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Name3-[5-[(2-methoxyphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCOc1ccccc1OCc1ccc(C=CC(=O)O)s1
InChIInChI=1S/C15H14O4S/c1-18-13-4-2-3-5-14(13)19-10-12-7-6-11(20-12)8-9-15(16)17/h2-9H,10H2,1H3,(H,16,17)
InChIKeyLYXMQBRBBYOLDX-UHFFFAOYSA-N
XLogP3.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(2-propan-2-ylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918172
3-[5-[(2,6-dichlorophenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918308
3-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22685156
3-[5-[[3-(dimethylamino)phenoxy]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918378
(E)-3-[2-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 43471807
3-[5-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917870
(E)-4-(2-methoxyphenoxy)but-2-enoic acid
CID 62342886
(E)-3-[5-(2,2-difluoroethoxymethyl)thiophen-2-yl]prop-2-enoic acid
CID 82007289
3-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 54106316
(E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid
CID 15919237
3-[5-[(3-chlorophenyl)methoxymethyl]thiophen-2-yl]prop-2-enoic acid
CID 77056893
(E)-3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 55127568

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-methoxyphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(2-methoxyphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid (CID 76918116) is 3-[5-[(2-methoxyphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(2-methoxyphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(2-methoxyphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid is COc1ccccc1OCc1ccc(C=CC(=O)O)s1.
What is the InChIKey of 3-[5-[(2-methoxyphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is LYXMQBRBBYOLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S/c1-18-13-4-2-3-5-14(13)19-10-12-7-6-11(20-12)8-9-15(16)17/h2-9H,10H2,1H3,(H,16,17).
What are the key properties of 3-[5-[(2-methoxyphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(2-methoxyphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 290.34 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-methoxyphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76918116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).