ethyl 2-formyl-4-(4-sulfanylphenoxy)-1-benzofuran-6-carboxylate

C18H14O5S — CID 143565932

IUPACethyl 2-formyl-4-(4-sulfanylphenoxy)-1-benzofuran-6-carboxylate
SMILESCCOC(=O)c1cc(Oc2ccc(S)cc2)c2cc(C=O)oc2c1
InChIInChI=1S/C18H14O5S/c1-2-21-18(20)11-7-16(22-12-3-5-14(24)6-4-12)15-9-13(10-19)23-17(15)8-11/h3-10,24H,2H2,1H3
InChIKeyIKVWQROVXKIYJA-UHFFFAOYSA-N
MW342.37 g/mol
LogP4.50
Rot. Bonds5

About ethyl 2-formyl-4-(4-sulfanylphenoxy)-1-benzofuran-6-carboxylate

ethyl 2-formyl-4-(4-sulfanylphenoxy)-1-benzofuran-6-carboxylate (PubChem CID 143565932) has the molecular formula C18H14O5S and a molecular weight of 342.37 g/mol. Its IUPAC name is ethyl 2-formyl-4-(4-sulfanylphenoxy)-1-benzofuran-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-formyl-4-(4-sulfanylphenoxy)-1-benzofuran-6-carboxylate
PubChem CID143565932
Molecular FormulaC18H14O5S
Molecular Weight342.37 g/mol
Exact Mass342.06
IUPAC Nameethyl 2-formyl-4-(4-sulfanylphenoxy)-1-benzofuran-6-carboxylate
SMILESCCOC(=O)c1cc(Oc2ccc(S)cc2)c2cc(C=O)oc2c1
InChIInChI=1S/C18H14O5S/c1-2-21-18(20)11-7-16(22-12-3-5-14(24)6-4-12)15-9-13(10-19)23-17(15)8-11/h3-10,24H,2H2,1H3
InChIKeyIKVWQROVXKIYJA-UHFFFAOYSA-N
XLogP4.50
TPSA65.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-(1-fluoroethyl)phenoxy]-2-formyl-1-benzofuran-6-carboxylate
CID 143565980
2-ethyl-4-(4-methylphenoxy)-1-benzofuran-6-carboxylic acid;sulfur dioxide
CID 162056840
ethyl 4-(4-sulfanylphenyl)benzoate
CID 70674807
ethyl 4-(5-formylfuran-2-yl)-3,5-diiodobenzoate
CID 169333618
N-(5-ethyl-2-pyridinyl)-2-methyl-4-(4-methylphenoxy)-1-benzofuran-6-carboxamide
CID 58146262
ethyl 4-[2-methyl-7-[(4-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate
CID 2000239
ethyl 2-formyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylate
CID 88587430
ethyl 4-[4-(dimethylsulfamoyl)phenoxy]-2-methylindazole-6-carboxylate
CID 58574059
ethyl 3-(3-formylphenoxy)-4-methoxybenzoate
CID 132822056
ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate
CID 2026580
2-ethyl-N-(5-methyl-1,2-oxazol-3-yl)-4-(4-methylphenoxy)-1-benzofuran-6-carboxamide;sulfur dioxide
CID 158889038
ethyl 3-formyl-5-(3-oxopropyl)benzoate
CID 134642858

Frequently Asked Questions

What is the IUPAC name of ethyl 2-formyl-4-(4-sulfanylphenoxy)-1-benzofuran-6-carboxylate?
The IUPAC name of ethyl 2-formyl-4-(4-sulfanylphenoxy)-1-benzofuran-6-carboxylate (CID 143565932) is ethyl 2-formyl-4-(4-sulfanylphenoxy)-1-benzofuran-6-carboxylate.
What is the SMILES notation for ethyl 2-formyl-4-(4-sulfanylphenoxy)-1-benzofuran-6-carboxylate?
The canonical SMILES for ethyl 2-formyl-4-(4-sulfanylphenoxy)-1-benzofuran-6-carboxylate is CCOC(=O)c1cc(Oc2ccc(S)cc2)c2cc(C=O)oc2c1.
What is the InChIKey of ethyl 2-formyl-4-(4-sulfanylphenoxy)-1-benzofuran-6-carboxylate?
The InChIKey is IKVWQROVXKIYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5S/c1-2-21-18(20)11-7-16(22-12-3-5-14(24)6-4-12)15-9-13(10-19)23-17(15)8-11/h3-10,24H,2H2,1H3.
What are the key properties of ethyl 2-formyl-4-(4-sulfanylphenoxy)-1-benzofuran-6-carboxylate?
ethyl 2-formyl-4-(4-sulfanylphenoxy)-1-benzofuran-6-carboxylate has a molecular weight of 342.37 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-formyl-4-(4-sulfanylphenoxy)-1-benzofuran-6-carboxylate is sourced from PubChem (CID 143565932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).