methyl 2-(2-formyl-4-thiophen-2-ylphenoxy)acetate

C14H12O4S — CID 828493

IUPACmethyl 2-(2-formyl-4-thiophen-2-ylphenoxy)acetate
SMILESCOC(=O)COc1ccc(-c2cccs2)cc1C=O
InChIInChI=1S/C14H12O4S/c1-17-14(16)9-18-12-5-4-10(7-11(12)8-15)13-3-2-6-19-13/h2-8H,9H2,1H3
InChIKeyMKPPPXFZYGDRKR-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.78
Rot. Bonds5

About methyl 2-(2-formyl-4-thiophen-2-ylphenoxy)acetate

methyl 2-(2-formyl-4-thiophen-2-ylphenoxy)acetate (PubChem CID 828493) has the molecular formula C14H12O4S and a molecular weight of 276.31 g/mol. Its IUPAC name is methyl 2-(2-formyl-4-thiophen-2-ylphenoxy)acetate.

Molecular Properties

Compound Namemethyl 2-(2-formyl-4-thiophen-2-ylphenoxy)acetate
PubChem CID828493
Molecular FormulaC14H12O4S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Namemethyl 2-(2-formyl-4-thiophen-2-ylphenoxy)acetate
SMILESCOC(=O)COc1ccc(-c2cccs2)cc1C=O
InChIInChI=1S/C14H12O4S/c1-17-14(16)9-18-12-5-4-10(7-11(12)8-15)13-3-2-6-19-13/h2-8H,9H2,1H3
InChIKeyMKPPPXFZYGDRKR-UHFFFAOYSA-N
XLogP2.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-formyl-4-thiophen-2-ylphenoxy)acetate?
The IUPAC name of methyl 2-(2-formyl-4-thiophen-2-ylphenoxy)acetate (CID 828493) is methyl 2-(2-formyl-4-thiophen-2-ylphenoxy)acetate.
What is the SMILES notation for methyl 2-(2-formyl-4-thiophen-2-ylphenoxy)acetate?
The canonical SMILES for methyl 2-(2-formyl-4-thiophen-2-ylphenoxy)acetate is COC(=O)COc1ccc(-c2cccs2)cc1C=O.
What is the InChIKey of methyl 2-(2-formyl-4-thiophen-2-ylphenoxy)acetate?
The InChIKey is MKPPPXFZYGDRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S/c1-17-14(16)9-18-12-5-4-10(7-11(12)8-15)13-3-2-6-19-13/h2-8H,9H2,1H3.
What are the key properties of methyl 2-(2-formyl-4-thiophen-2-ylphenoxy)acetate?
methyl 2-(2-formyl-4-thiophen-2-ylphenoxy)acetate has a molecular weight of 276.31 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-formyl-4-thiophen-2-ylphenoxy)acetate is sourced from PubChem (CID 828493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).