ethyl 2-(2,3-dihydro-1-benzofuran-7-ylsulfanylmethyl)-3,4-difluorobenzoate

C18H16F2O3S — CID 151291689

IUPACethyl 2-(2,3-dihydro-1-benzofuran-7-ylsulfanylmethyl)-3,4-difluorobenzoate
SMILESCCOC(=O)c1ccc(F)c(F)c1CSc1cccc2c1OCC2
InChIInChI=1S/C18H16F2O3S/c1-2-22-18(21)12-6-7-14(19)16(20)13(12)10-24-15-5-3-4-11-8-9-23-17(11)15/h3-7H,2,8-10H2,1H3
InChIKeyOAOBPFPDHVKZRO-UHFFFAOYSA-N
MW350.39 g/mol
LogP4.37
Rot. Bonds5

About ethyl 2-(2,3-dihydro-1-benzofuran-7-ylsulfanylmethyl)-3,4-difluorobenzoate

ethyl 2-(2,3-dihydro-1-benzofuran-7-ylsulfanylmethyl)-3,4-difluorobenzoate (PubChem CID 151291689) has the molecular formula C18H16F2O3S and a molecular weight of 350.39 g/mol. Its IUPAC name is ethyl 2-(2,3-dihydro-1-benzofuran-7-ylsulfanylmethyl)-3,4-difluorobenzoate.

Molecular Properties

Compound Nameethyl 2-(2,3-dihydro-1-benzofuran-7-ylsulfanylmethyl)-3,4-difluorobenzoate
PubChem CID151291689
Molecular FormulaC18H16F2O3S
Molecular Weight350.39 g/mol
Exact Mass350.08
IUPAC Nameethyl 2-(2,3-dihydro-1-benzofuran-7-ylsulfanylmethyl)-3,4-difluorobenzoate
SMILESCCOC(=O)c1ccc(F)c(F)c1CSc1cccc2c1OCC2
InChIInChI=1S/C18H16F2O3S/c1-2-22-18(21)12-6-7-14(19)16(20)13(12)10-24-15-5-3-4-11-8-9-23-17(11)15/h3-7H,2,8-10H2,1H3
InChIKeyOAOBPFPDHVKZRO-UHFFFAOYSA-N
XLogP4.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,2-dimethyl-1,3-dihydroinden-4-yl)sulfanylmethyl]-3,4-difluorobenzoic acid
CID 151903898
ethyl 2-(2,3-dihydro-1-benzofuran-7-yl)acetate
CID 114746699
ethyl 6-hydroxy-2,3-dihydro-1-benzofuran-7-carboxylate
CID 174245310
ethyl 2,3-difluorobenzoate
CID 2761174
ethyl 5-(2,3-dihydro-1-benzofuran-7-yl)-4-oxopentanoate
CID 114746816
1-(2,3-dihydro-1-benzofuran-7-yl)-2-methylbutan-1-one
CID 114744106
ethyl 2,3-dihydro-1-benzofuran-4-carboxylate
CID 141207282
2-hydroxyethyl 7-methyl-2,3-dihydro-1-benzofuran-6-carboxylate
CID 154708452
ethyl 7-fluoro-2,3-dihydro-1H-indene-4-carboxylate
CID 170361396
ethyl 2-[(2-fluorophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylate
CID 102972384
diethyl 2-(2,3-difluorophenyl)propanedioate
CID 63990453
2,3-dihydro-1-benzofuran-7-yl-(2,6-dimethylphenyl)methanone
CID 114026900

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-dihydro-1-benzofuran-7-ylsulfanylmethyl)-3,4-difluorobenzoate?
The IUPAC name of ethyl 2-(2,3-dihydro-1-benzofuran-7-ylsulfanylmethyl)-3,4-difluorobenzoate (CID 151291689) is ethyl 2-(2,3-dihydro-1-benzofuran-7-ylsulfanylmethyl)-3,4-difluorobenzoate.
What is the SMILES notation for ethyl 2-(2,3-dihydro-1-benzofuran-7-ylsulfanylmethyl)-3,4-difluorobenzoate?
The canonical SMILES for ethyl 2-(2,3-dihydro-1-benzofuran-7-ylsulfanylmethyl)-3,4-difluorobenzoate is CCOC(=O)c1ccc(F)c(F)c1CSc1cccc2c1OCC2.
What is the InChIKey of ethyl 2-(2,3-dihydro-1-benzofuran-7-ylsulfanylmethyl)-3,4-difluorobenzoate?
The InChIKey is OAOBPFPDHVKZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2O3S/c1-2-22-18(21)12-6-7-14(19)16(20)13(12)10-24-15-5-3-4-11-8-9-23-17(11)15/h3-7H,2,8-10H2,1H3.
What are the key properties of ethyl 2-(2,3-dihydro-1-benzofuran-7-ylsulfanylmethyl)-3,4-difluorobenzoate?
ethyl 2-(2,3-dihydro-1-benzofuran-7-ylsulfanylmethyl)-3,4-difluorobenzoate has a molecular weight of 350.39 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-dihydro-1-benzofuran-7-ylsulfanylmethyl)-3,4-difluorobenzoate is sourced from PubChem (CID 151291689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).