4-(5-bromo-3-phenyl-1-benzofuran-2-yl)butan-2-one

C18H15BrO2 — CID 16762244

IUPAC4-(5-bromo-3-phenyl-1-benzofuran-2-yl)butan-2-one
SMILESCC(=O)CCc1oc2ccc(Br)cc2c1-c1ccccc1
InChIInChI=1S/C18H15BrO2/c1-12(20)7-9-17-18(13-5-3-2-4-6-13)15-11-14(19)8-10-16(15)21-17/h2-6,8,10-11H,7,9H2,1H3
InChIKeyPZTFAKWBIHHXII-UHFFFAOYSA-N
MW343.22 g/mol
LogP5.38
Rot. Bonds4

About 4-(5-bromo-3-phenyl-1-benzofuran-2-yl)butan-2-one

4-(5-bromo-3-phenyl-1-benzofuran-2-yl)butan-2-one (PubChem CID 16762244) has the molecular formula C18H15BrO2 and a molecular weight of 343.22 g/mol. Its IUPAC name is 4-(5-bromo-3-phenyl-1-benzofuran-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(5-bromo-3-phenyl-1-benzofuran-2-yl)butan-2-one
PubChem CID16762244
Molecular FormulaC18H15BrO2
Molecular Weight343.22 g/mol
Exact Mass342.03
IUPAC Name4-(5-bromo-3-phenyl-1-benzofuran-2-yl)butan-2-one
SMILESCC(=O)CCc1oc2ccc(Br)cc2c1-c1ccccc1
InChIInChI=1S/C18H15BrO2/c1-12(20)7-9-17-18(13-5-3-2-4-6-13)15-11-14(19)8-10-16(15)21-17/h2-6,8,10-11H,7,9H2,1H3
InChIKeyPZTFAKWBIHHXII-UHFFFAOYSA-N
XLogP5.38
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.22
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-3-phenyl-1-benzofuran-2-yl)butan-2-one?
The IUPAC name of 4-(5-bromo-3-phenyl-1-benzofuran-2-yl)butan-2-one (CID 16762244) is 4-(5-bromo-3-phenyl-1-benzofuran-2-yl)butan-2-one.
What is the SMILES notation for 4-(5-bromo-3-phenyl-1-benzofuran-2-yl)butan-2-one?
The canonical SMILES for 4-(5-bromo-3-phenyl-1-benzofuran-2-yl)butan-2-one is CC(=O)CCc1oc2ccc(Br)cc2c1-c1ccccc1.
What is the InChIKey of 4-(5-bromo-3-phenyl-1-benzofuran-2-yl)butan-2-one?
The InChIKey is PZTFAKWBIHHXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO2/c1-12(20)7-9-17-18(13-5-3-2-4-6-13)15-11-14(19)8-10-16(15)21-17/h2-6,8,10-11H,7,9H2,1H3.
What are the key properties of 4-(5-bromo-3-phenyl-1-benzofuran-2-yl)butan-2-one?
4-(5-bromo-3-phenyl-1-benzofuran-2-yl)butan-2-one has a molecular weight of 343.22 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-3-phenyl-1-benzofuran-2-yl)butan-2-one is sourced from PubChem (CID 16762244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).