ethyl 4-[4-(1-fluoroethyl)phenoxy]-2-formyl-1-benzofuran-6-carboxylate

C20H17FO5 — CID 143565980

IUPACethyl 4-[4-(1-fluoroethyl)phenoxy]-2-formyl-1-benzofuran-6-carboxylate
SMILESCCOC(=O)c1cc(Oc2ccc(C(C)F)cc2)c2cc(C=O)oc2c1
InChIInChI=1S/C20H17FO5/c1-3-24-20(23)14-8-18(17-10-16(11-22)26-19(17)9-14)25-15-6-4-13(5-7-15)12(2)21/h4-12H,3H2,1-2H3
InChIKeyKVELLXMHSKFUQJ-UHFFFAOYSA-N
MW356.35 g/mol
LogP5.24
Rot. Bonds6

About ethyl 4-[4-(1-fluoroethyl)phenoxy]-2-formyl-1-benzofuran-6-carboxylate

ethyl 4-[4-(1-fluoroethyl)phenoxy]-2-formyl-1-benzofuran-6-carboxylate (PubChem CID 143565980) has the molecular formula C20H17FO5 and a molecular weight of 356.35 g/mol. Its IUPAC name is ethyl 4-[4-(1-fluoroethyl)phenoxy]-2-formyl-1-benzofuran-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(1-fluoroethyl)phenoxy]-2-formyl-1-benzofuran-6-carboxylate
PubChem CID143565980
Molecular FormulaC20H17FO5
Molecular Weight356.35 g/mol
Exact Mass356.11
IUPAC Nameethyl 4-[4-(1-fluoroethyl)phenoxy]-2-formyl-1-benzofuran-6-carboxylate
SMILESCCOC(=O)c1cc(Oc2ccc(C(C)F)cc2)c2cc(C=O)oc2c1
InChIInChI=1S/C20H17FO5/c1-3-24-20(23)14-8-18(17-10-16(11-22)26-19(17)9-14)25-15-6-4-13(5-7-15)12(2)21/h4-12H,3H2,1-2H3
InChIKeyKVELLXMHSKFUQJ-UHFFFAOYSA-N
XLogP5.24
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.35
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-formyl-4-(4-sulfanylphenoxy)-1-benzofuran-6-carboxylate
CID 143565932
2-ethyl-4-(4-methylphenoxy)-1-benzofuran-6-carboxylic acid;sulfur dioxide
CID 162056840
methyl 2-methyl-4-(2-methylpropoxy)-1-benzofuran-6-carboxylate
CID 67484700
ethyl 6-(4-propan-2-ylphenoxy)pyridine-3-carboxylate
CID 23148939
ethyl 3-[4-[(2R)-butan-2-yl]phenoxy]benzoate
CID 7100431
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-[hydroxy-(4-methylphenyl)methyl]benzoate
CID 138971712
5-ethoxy-1-benzofuran-2-carbaldehyde
CID 10559567
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 2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carboxylate
CID 170347431

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(1-fluoroethyl)phenoxy]-2-formyl-1-benzofuran-6-carboxylate?
The IUPAC name of ethyl 4-[4-(1-fluoroethyl)phenoxy]-2-formyl-1-benzofuran-6-carboxylate (CID 143565980) is ethyl 4-[4-(1-fluoroethyl)phenoxy]-2-formyl-1-benzofuran-6-carboxylate.
What is the SMILES notation for ethyl 4-[4-(1-fluoroethyl)phenoxy]-2-formyl-1-benzofuran-6-carboxylate?
The canonical SMILES for ethyl 4-[4-(1-fluoroethyl)phenoxy]-2-formyl-1-benzofuran-6-carboxylate is CCOC(=O)c1cc(Oc2ccc(C(C)F)cc2)c2cc(C=O)oc2c1.
What is the InChIKey of ethyl 4-[4-(1-fluoroethyl)phenoxy]-2-formyl-1-benzofuran-6-carboxylate?
The InChIKey is KVELLXMHSKFUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FO5/c1-3-24-20(23)14-8-18(17-10-16(11-22)26-19(17)9-14)25-15-6-4-13(5-7-15)12(2)21/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 4-[4-(1-fluoroethyl)phenoxy]-2-formyl-1-benzofuran-6-carboxylate?
ethyl 4-[4-(1-fluoroethyl)phenoxy]-2-formyl-1-benzofuran-6-carboxylate has a molecular weight of 356.35 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1-fluoroethyl)phenoxy]-2-formyl-1-benzofuran-6-carboxylate is sourced from PubChem (CID 143565980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).