ethyl 3-cyclopropyl-2-(4-fluorophenyl)-2H-1-benzofuran-3-carboxylate

C20H19FO3 — CID 172816125

IUPACethyl 3-cyclopropyl-2-(4-fluorophenyl)-2H-1-benzofuran-3-carboxylate
SMILESCCOC(=O)C1(C2CC2)c2ccccc2OC1c1ccc(F)cc1
InChIInChI=1S/C20H19FO3/c1-2-23-19(22)20(14-9-10-14)16-5-3-4-6-17(16)24-18(20)13-7-11-15(21)12-8-13/h3-8,11-12,14,18H,2,9-10H2,1H3
InChIKeySVFHXQFTWDNJMZ-UHFFFAOYSA-N
MW326.37 g/mol
LogP4.17
Rot. Bonds4

About ethyl 3-cyclopropyl-2-(4-fluorophenyl)-2H-1-benzofuran-3-carboxylate

ethyl 3-cyclopropyl-2-(4-fluorophenyl)-2H-1-benzofuran-3-carboxylate (PubChem CID 172816125) has the molecular formula C20H19FO3 and a molecular weight of 326.37 g/mol. Its IUPAC name is ethyl 3-cyclopropyl-2-(4-fluorophenyl)-2H-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyclopropyl-2-(4-fluorophenyl)-2H-1-benzofuran-3-carboxylate
PubChem CID172816125
Molecular FormulaC20H19FO3
Molecular Weight326.37 g/mol
Exact Mass326.13
IUPAC Nameethyl 3-cyclopropyl-2-(4-fluorophenyl)-2H-1-benzofuran-3-carboxylate
SMILESCCOC(=O)C1(C2CC2)c2ccccc2OC1c1ccc(F)cc1
InChIInChI=1S/C20H19FO3/c1-2-23-19(22)20(14-9-10-14)16-5-3-4-6-17(16)24-18(20)13-7-11-15(21)12-8-13/h3-8,11-12,14,18H,2,9-10H2,1H3
InChIKeySVFHXQFTWDNJMZ-UHFFFAOYSA-N
XLogP4.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R,3R)-3-fluoro-4-oxo-2-(4-phenylphenyl)-2H-chromene-3-carboxylate
CID 25213191
diethyl (3S)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate
CID 102492449
1-ethoxycarbonyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 46935229
ethyl (2S,3R)-3-hydroxy-3-methyl-2H-1-benzofuran-2-carboxylate
CID 15643807
2-(4-fluorophenyl)spiro[2H-1-benzofuran-3,4'-piperidine]
CID 12733502
diethyl (3S,5S)-3-(4-fluorophenyl)-5-methylpyrrolidine-2,2-dicarboxylate
CID 132596185
ethyl (1S,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 7177214
ethyl (1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 11888580
cis-ethyl (1R,3R)-1-(4-fluorophenyl)-3-methylcyclohexane-1-carboxylate
CID 134964324
ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 650029
ethyl spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxylate
CID 71193421
ethyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51607719

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopropyl-2-(4-fluorophenyl)-2H-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 3-cyclopropyl-2-(4-fluorophenyl)-2H-1-benzofuran-3-carboxylate (CID 172816125) is ethyl 3-cyclopropyl-2-(4-fluorophenyl)-2H-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 3-cyclopropyl-2-(4-fluorophenyl)-2H-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 3-cyclopropyl-2-(4-fluorophenyl)-2H-1-benzofuran-3-carboxylate is CCOC(=O)C1(C2CC2)c2ccccc2OC1c1ccc(F)cc1.
What is the InChIKey of ethyl 3-cyclopropyl-2-(4-fluorophenyl)-2H-1-benzofuran-3-carboxylate?
The InChIKey is SVFHXQFTWDNJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FO3/c1-2-23-19(22)20(14-9-10-14)16-5-3-4-6-17(16)24-18(20)13-7-11-15(21)12-8-13/h3-8,11-12,14,18H,2,9-10H2,1H3.
What are the key properties of ethyl 3-cyclopropyl-2-(4-fluorophenyl)-2H-1-benzofuran-3-carboxylate?
ethyl 3-cyclopropyl-2-(4-fluorophenyl)-2H-1-benzofuran-3-carboxylate has a molecular weight of 326.37 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopropyl-2-(4-fluorophenyl)-2H-1-benzofuran-3-carboxylate is sourced from PubChem (CID 172816125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).