1,5-bis(2-bromo-3-chlorophenyl)pentan-3-one

C17H14Br2Cl2O — CID 150068742

IUPAC1,5-bis(2-bromo-3-chlorophenyl)pentan-3-one
SMILESO=C(CCc1cccc(Cl)c1Br)CCc1cccc(Cl)c1Br
InChIInChI=1S/C17H14Br2Cl2O/c18-16-11(3-1-5-14(16)20)7-9-13(22)10-8-12-4-2-6-15(21)17(12)19/h1-6H,7-10H2
InChIKeyDOVDSQGBRASYEG-UHFFFAOYSA-N
MW465.01 g/mol
LogP6.65
Rot. Bonds6

About 1,5-bis(2-bromo-3-chlorophenyl)pentan-3-one

1,5-bis(2-bromo-3-chlorophenyl)pentan-3-one (PubChem CID 150068742) has the molecular formula C17H14Br2Cl2O and a molecular weight of 465.01 g/mol. Its IUPAC name is 1,5-bis(2-bromo-3-chlorophenyl)pentan-3-one.

Molecular Properties

Compound Name1,5-bis(2-bromo-3-chlorophenyl)pentan-3-one
PubChem CID150068742
Molecular FormulaC17H14Br2Cl2O
Molecular Weight465.01 g/mol
Exact Mass461.88
IUPAC Name1,5-bis(2-bromo-3-chlorophenyl)pentan-3-one
SMILESO=C(CCc1cccc(Cl)c1Br)CCc1cccc(Cl)c1Br
InChIInChI=1S/C17H14Br2Cl2O/c18-16-11(3-1-5-14(16)20)7-9-13(22)10-8-12-4-2-6-15(21)17(12)19/h1-6H,7-10H2
InChIKeyDOVDSQGBRASYEG-UHFFFAOYSA-N
XLogP6.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.01
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(2-bromo-3-chlorophenyl)pentan-3-one?
The IUPAC name of 1,5-bis(2-bromo-3-chlorophenyl)pentan-3-one (CID 150068742) is 1,5-bis(2-bromo-3-chlorophenyl)pentan-3-one.
What is the SMILES notation for 1,5-bis(2-bromo-3-chlorophenyl)pentan-3-one?
The canonical SMILES for 1,5-bis(2-bromo-3-chlorophenyl)pentan-3-one is O=C(CCc1cccc(Cl)c1Br)CCc1cccc(Cl)c1Br.
What is the InChIKey of 1,5-bis(2-bromo-3-chlorophenyl)pentan-3-one?
The InChIKey is DOVDSQGBRASYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2Cl2O/c18-16-11(3-1-5-14(16)20)7-9-13(22)10-8-12-4-2-6-15(21)17(12)19/h1-6H,7-10H2.
What are the key properties of 1,5-bis(2-bromo-3-chlorophenyl)pentan-3-one?
1,5-bis(2-bromo-3-chlorophenyl)pentan-3-one has a molecular weight of 465.01 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(2-bromo-3-chlorophenyl)pentan-3-one is sourced from PubChem (CID 150068742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).