[3-amino-6-(3-hydroxyphenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone

C21H13ClFNO3 — CID 59691956

IUPAC[3-amino-6-(3-hydroxyphenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(F)cc2Cl)oc2cc(-c3cccc(O)c3)ccc12
InChIInChI=1S/C21H13ClFNO3/c22-17-10-13(23)5-7-15(17)20(26)21-19(24)16-6-4-12(9-18(16)27-21)11-2-1-3-14(25)8-11/h1-10,25H,24H2
InChIKeyWMLBGDKJVLPHBU-UHFFFAOYSA-N
MW381.79 g/mol
LogP5.41
Rot. Bonds3

About [3-amino-6-(3-hydroxyphenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone

[3-amino-6-(3-hydroxyphenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone (PubChem CID 59691956) has the molecular formula C21H13ClFNO3 and a molecular weight of 381.79 g/mol. Its IUPAC name is [3-amino-6-(3-hydroxyphenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-6-(3-hydroxyphenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone
PubChem CID59691956
Molecular FormulaC21H13ClFNO3
Molecular Weight381.79 g/mol
Exact Mass381.06
IUPAC Name[3-amino-6-(3-hydroxyphenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(F)cc2Cl)oc2cc(-c3cccc(O)c3)ccc12
InChIInChI=1S/C21H13ClFNO3/c22-17-10-13(23)5-7-15(17)20(26)21-19(24)16-6-4-12(9-18(16)27-21)11-2-1-3-14(25)8-11/h1-10,25H,24H2
InChIKeyWMLBGDKJVLPHBU-UHFFFAOYSA-N
XLogP5.41
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.79
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-amino-6-(3-hydroxyphenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone?
The IUPAC name of [3-amino-6-(3-hydroxyphenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone (CID 59691956) is [3-amino-6-(3-hydroxyphenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone.
What is the SMILES notation for [3-amino-6-(3-hydroxyphenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone?
The canonical SMILES for [3-amino-6-(3-hydroxyphenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone is Nc1c(C(=O)c2ccc(F)cc2Cl)oc2cc(-c3cccc(O)c3)ccc12.
What is the InChIKey of [3-amino-6-(3-hydroxyphenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone?
The InChIKey is WMLBGDKJVLPHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFNO3/c22-17-10-13(23)5-7-15(17)20(26)21-19(24)16-6-4-12(9-18(16)27-21)11-2-1-3-14(25)8-11/h1-10,25H,24H2.
What are the key properties of [3-amino-6-(3-hydroxyphenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone?
[3-amino-6-(3-hydroxyphenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone has a molecular weight of 381.79 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-(3-hydroxyphenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone is sourced from PubChem (CID 59691956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).