2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]-3-phenylpropan-1-one

C19H18BrClO — CID 21258466

IUPAC2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]-3-phenylpropan-1-one
SMILESO=C(C(Br)Cc1ccccc1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C19H18BrClO/c20-17(13-14-5-2-1-3-6-14)18(22)19(11-4-12-19)15-7-9-16(21)10-8-15/h1-3,5-10,17H,4,11-13H2
InChIKeyFGOIOSAWZPKWEC-UHFFFAOYSA-N
MW377.71 g/mol
LogP5.34
Rot. Bonds5

About 2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]-3-phenylpropan-1-one

2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]-3-phenylpropan-1-one (PubChem CID 21258466) has the molecular formula C19H18BrClO and a molecular weight of 377.71 g/mol. Its IUPAC name is 2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]-3-phenylpropan-1-one
PubChem CID21258466
Molecular FormulaC19H18BrClO
Molecular Weight377.71 g/mol
Exact Mass376.02
IUPAC Name2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]-3-phenylpropan-1-one
SMILESO=C(C(Br)Cc1ccccc1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C19H18BrClO/c20-17(13-14-5-2-1-3-6-14)18(22)19(11-4-12-19)15-7-9-16(21)10-8-15/h1-3,5-10,17H,4,11-13H2
InChIKeyFGOIOSAWZPKWEC-UHFFFAOYSA-N
XLogP5.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.71
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]-3-phenylpropan-1-one?
The IUPAC name of 2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]-3-phenylpropan-1-one (CID 21258466) is 2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]-3-phenylpropan-1-one.
What is the SMILES notation for 2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]-3-phenylpropan-1-one?
The canonical SMILES for 2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]-3-phenylpropan-1-one is O=C(C(Br)Cc1ccccc1)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]-3-phenylpropan-1-one?
The InChIKey is FGOIOSAWZPKWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClO/c20-17(13-14-5-2-1-3-6-14)18(22)19(11-4-12-19)15-7-9-16(21)10-8-15/h1-3,5-10,17H,4,11-13H2.
What are the key properties of 2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]-3-phenylpropan-1-one?
2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]-3-phenylpropan-1-one has a molecular weight of 377.71 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]-3-phenylpropan-1-one is sourced from PubChem (CID 21258466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).