(4-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone

C17H15BrO2 — CID 107293324

IUPAC(4-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
SMILESCC1(C)COc2ccc(C(=O)c3ccc(Br)cc3)cc21
InChIInChI=1S/C17H15BrO2/c1-17(2)10-20-15-8-5-12(9-14(15)17)16(19)11-3-6-13(18)7-4-11/h3-9H,10H2,1-2H3
InChIKeyBAQWIGDTFYTGGU-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.35
Rot. Bonds2

About (4-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone

(4-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone (PubChem CID 107293324) has the molecular formula C17H15BrO2 and a molecular weight of 331.21 g/mol. Its IUPAC name is (4-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone.

Molecular Properties

Compound Name(4-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
PubChem CID107293324
Molecular FormulaC17H15BrO2
Molecular Weight331.21 g/mol
Exact Mass330.03
IUPAC Name(4-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
SMILESCC1(C)COc2ccc(C(=O)c3ccc(Br)cc3)cc21
InChIInChI=1S/C17H15BrO2/c1-17(2)10-20-15-8-5-12(9-14(15)17)16(19)11-3-6-13(18)7-4-11/h3-9H,10H2,1-2H3
InChIKeyBAQWIGDTFYTGGU-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone?
The IUPAC name of (4-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone (CID 107293324) is (4-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone.
What is the SMILES notation for (4-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone?
The canonical SMILES for (4-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone is CC1(C)COc2ccc(C(=O)c3ccc(Br)cc3)cc21.
What is the InChIKey of (4-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone?
The InChIKey is BAQWIGDTFYTGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO2/c1-17(2)10-20-15-8-5-12(9-14(15)17)16(19)11-3-6-13(18)7-4-11/h3-9H,10H2,1-2H3.
What are the key properties of (4-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone?
(4-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone has a molecular weight of 331.21 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone is sourced from PubChem (CID 107293324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).