1-(3-bromo-4-chlorophenyl)-3-ethylheptan-1-one

C15H20BrClO — CID 115565957

IUPAC1-(3-bromo-4-chlorophenyl)-3-ethylheptan-1-one
SMILESCCCCC(CC)CC(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C15H20BrClO/c1-3-5-6-11(4-2)9-15(18)12-7-8-14(17)13(16)10-12/h7-8,10-11H,3-6,9H2,1-2H3
InChIKeyOYQBBPGPIGYUOE-UHFFFAOYSA-N
MW331.68 g/mol
LogP5.89
Rot. Bonds7

About 1-(3-bromo-4-chlorophenyl)-3-ethylheptan-1-one

1-(3-bromo-4-chlorophenyl)-3-ethylheptan-1-one (PubChem CID 115565957) has the molecular formula C15H20BrClO and a molecular weight of 331.68 g/mol. Its IUPAC name is 1-(3-bromo-4-chlorophenyl)-3-ethylheptan-1-one.

Molecular Properties

Compound Name1-(3-bromo-4-chlorophenyl)-3-ethylheptan-1-one
PubChem CID115565957
Molecular FormulaC15H20BrClO
Molecular Weight331.68 g/mol
Exact Mass330.04
IUPAC Name1-(3-bromo-4-chlorophenyl)-3-ethylheptan-1-one
SMILESCCCCC(CC)CC(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C15H20BrClO/c1-3-5-6-11(4-2)9-15(18)12-7-8-14(17)13(16)10-12/h7-8,10-11H,3-6,9H2,1-2H3
InChIKeyOYQBBPGPIGYUOE-UHFFFAOYSA-N
XLogP5.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.68
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-amino-3-methylphenyl)-3-ethylheptan-1-one
CID 116553874
1-(3-amino-5-bromophenyl)-3-ethylheptan-1-one
CID 116597033
4-bromo-3-chloro-N-(2-ethylhexyl)benzamide
CID 81307789
3-ethyl-1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 114963710
1-(3-chloro-2-methylphenyl)-3-ethylheptan-1-one
CID 107101520
3-bromo-N-(4-bromo-2-ethylbutyl)-4-chlorobenzamide
CID 107994072
1-(3-chloro-4-iodophenyl)-3-ethylpentan-1-one
CID 103214336
1-(3-bromo-4-chlorophenyl)-2-ethoxyethanone
CID 115565944
1-(2,3-dihydro-1-benzofuran-5-yl)-3-ethylheptan-1-one
CID 114963747
3-bromo-4-chloro-N-methyl-N-pentan-2-ylbenzamide
CID 103841633
1-(3-bromo-4-chlorophenyl)-3-chloropropan-1-one
CID 82124279
6-[(3-bromo-4-chlorobenzoyl)amino]-4-ethylhexanoic acid
CID 107997918

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-chlorophenyl)-3-ethylheptan-1-one?
The IUPAC name of 1-(3-bromo-4-chlorophenyl)-3-ethylheptan-1-one (CID 115565957) is 1-(3-bromo-4-chlorophenyl)-3-ethylheptan-1-one.
What is the SMILES notation for 1-(3-bromo-4-chlorophenyl)-3-ethylheptan-1-one?
The canonical SMILES for 1-(3-bromo-4-chlorophenyl)-3-ethylheptan-1-one is CCCCC(CC)CC(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-chlorophenyl)-3-ethylheptan-1-one?
The InChIKey is OYQBBPGPIGYUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClO/c1-3-5-6-11(4-2)9-15(18)12-7-8-14(17)13(16)10-12/h7-8,10-11H,3-6,9H2,1-2H3.
What are the key properties of 1-(3-bromo-4-chlorophenyl)-3-ethylheptan-1-one?
1-(3-bromo-4-chlorophenyl)-3-ethylheptan-1-one has a molecular weight of 331.68 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-chlorophenyl)-3-ethylheptan-1-one is sourced from PubChem (CID 115565957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).