3-[4-(4-bromophenoxy)phenyl]-2-methylcyclobutan-1-one

C17H15BrO2 — CID 81419198

IUPAC3-[4-(4-bromophenoxy)phenyl]-2-methylcyclobutan-1-one
SMILESCC1C(=O)CC1c1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H15BrO2/c1-11-16(10-17(11)19)12-2-6-14(7-3-12)20-15-8-4-13(18)5-9-15/h2-9,11,16H,10H2,1H3
InChIKeyYADRVXTVTWREDE-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.93
Rot. Bonds3

About 3-[4-(4-bromophenoxy)phenyl]-2-methylcyclobutan-1-one

3-[4-(4-bromophenoxy)phenyl]-2-methylcyclobutan-1-one (PubChem CID 81419198) has the molecular formula C17H15BrO2 and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-[4-(4-bromophenoxy)phenyl]-2-methylcyclobutan-1-one.

Molecular Properties

Compound Name3-[4-(4-bromophenoxy)phenyl]-2-methylcyclobutan-1-one
PubChem CID81419198
Molecular FormulaC17H15BrO2
Molecular Weight331.21 g/mol
Exact Mass330.03
IUPAC Name3-[4-(4-bromophenoxy)phenyl]-2-methylcyclobutan-1-one
SMILESCC1C(=O)CC1c1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H15BrO2/c1-11-16(10-17(11)19)12-2-6-14(7-3-12)20-15-8-4-13(18)5-9-15/h2-9,11,16H,10H2,1H3
InChIKeyYADRVXTVTWREDE-UHFFFAOYSA-N
XLogP4.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromophenoxy)phenyl]-2-methylcyclobutan-1-one?
The IUPAC name of 3-[4-(4-bromophenoxy)phenyl]-2-methylcyclobutan-1-one (CID 81419198) is 3-[4-(4-bromophenoxy)phenyl]-2-methylcyclobutan-1-one.
What is the SMILES notation for 3-[4-(4-bromophenoxy)phenyl]-2-methylcyclobutan-1-one?
The canonical SMILES for 3-[4-(4-bromophenoxy)phenyl]-2-methylcyclobutan-1-one is CC1C(=O)CC1c1ccc(Oc2ccc(Br)cc2)cc1.
What is the InChIKey of 3-[4-(4-bromophenoxy)phenyl]-2-methylcyclobutan-1-one?
The InChIKey is YADRVXTVTWREDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO2/c1-11-16(10-17(11)19)12-2-6-14(7-3-12)20-15-8-4-13(18)5-9-15/h2-9,11,16H,10H2,1H3.
What are the key properties of 3-[4-(4-bromophenoxy)phenyl]-2-methylcyclobutan-1-one?
3-[4-(4-bromophenoxy)phenyl]-2-methylcyclobutan-1-one has a molecular weight of 331.21 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromophenoxy)phenyl]-2-methylcyclobutan-1-one is sourced from PubChem (CID 81419198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).