[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate

C17H11BrFNO4 — CID 7193998

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
SMILESO=C(COC(=O)c1cc2ccccc2o1)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H11BrFNO4/c18-11-5-6-13(12(19)8-11)20-16(21)9-23-17(22)15-7-10-3-1-2-4-14(10)24-15/h1-8H,9H2,(H,20,21)
InChIKeyWLZWDNHECWAKKL-UHFFFAOYSA-N
MW392.18 g/mol
LogP4.13
Rot. Bonds4

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate (PubChem CID 7193998) has the molecular formula C17H11BrFNO4 and a molecular weight of 392.18 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
PubChem CID7193998
Molecular FormulaC17H11BrFNO4
Molecular Weight392.18 g/mol
Exact Mass390.99
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
SMILESO=C(COC(=O)c1cc2ccccc2o1)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H11BrFNO4/c18-11-5-6-13(12(19)8-11)20-16(21)9-23-17(22)15-7-10-3-1-2-4-14(10)24-15/h1-8H,9H2,(H,20,21)
InChIKeyWLZWDNHECWAKKL-UHFFFAOYSA-N
XLogP4.13
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.18
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,4-difluoroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193994
[2-(naphthalen-1-ylamino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193993
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1-benzofuran-2-carboxylate
CID 7194079
[2-oxo-2-(2-phenylanilino)ethyl] 1-benzofuran-2-carboxylate
CID 7193648
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 2627910
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194054
[2-(2-fluoroanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 2630367
[2-(3-chloroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 16503047
[2-(4-carbamoylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194046
[2-(2-fluoroanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7762622
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7210519
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8966145

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate (CID 7193998) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate is O=C(COC(=O)c1cc2ccccc2o1)Nc1ccc(Br)cc1F.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate?
The InChIKey is WLZWDNHECWAKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrFNO4/c18-11-5-6-13(12(19)8-11)20-16(21)9-23-17(22)15-7-10-3-1-2-4-14(10)24-15/h1-8H,9H2,(H,20,21).
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate has a molecular weight of 392.18 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate is sourced from PubChem (CID 7193998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).