3-[2-(4-bromophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one

C16H11BrO3 — CID 2952573

IUPAC3-[2-(4-bromophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
SMILESO=C(CC1OC(=O)c2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C16H11BrO3/c17-11-7-5-10(6-8-11)14(18)9-15-12-3-1-2-4-13(12)16(19)20-15/h1-8,15H,9H2
InChIKeyWXKUKRBZQCIHLW-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.93
Rot. Bonds3

About 3-[2-(4-bromophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one

3-[2-(4-bromophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one (PubChem CID 2952573) has the molecular formula C16H11BrO3 and a molecular weight of 331.17 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
PubChem CID2952573
Molecular FormulaC16H11BrO3
Molecular Weight331.17 g/mol
Exact Mass329.99
IUPAC Name3-[2-(4-bromophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
SMILESO=C(CC1OC(=O)c2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C16H11BrO3/c17-11-7-5-10(6-8-11)14(18)9-15-12-3-1-2-4-13(12)16(19)20-15/h1-8,15H,9H2
InChIKeyWXKUKRBZQCIHLW-UHFFFAOYSA-N
XLogP3.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[2-(4-bromophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one (CID 2952573) is 3-[2-(4-bromophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[2-(4-bromophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[2-(4-bromophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one is O=C(CC1OC(=O)c2ccccc21)c1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one?
The InChIKey is WXKUKRBZQCIHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrO3/c17-11-7-5-10(6-8-11)14(18)9-15-12-3-1-2-4-13(12)16(19)20-15/h1-8,15H,9H2.
What are the key properties of 3-[2-(4-bromophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one?
3-[2-(4-bromophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one has a molecular weight of 331.17 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 2952573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).