1-(3-chloro-4-iodophenyl)-3-ethylpentan-1-one

C13H16ClIO — CID 103214336

IUPAC1-(3-chloro-4-iodophenyl)-3-ethylpentan-1-one
SMILESCCC(CC)CC(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H16ClIO/c1-3-9(4-2)7-13(16)10-5-6-12(15)11(14)8-10/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeySEUCXMNKFKENNU-UHFFFAOYSA-N
MW350.63 g/mol
LogP4.95
Rot. Bonds5

About 1-(3-chloro-4-iodophenyl)-3-ethylpentan-1-one

1-(3-chloro-4-iodophenyl)-3-ethylpentan-1-one (PubChem CID 103214336) has the molecular formula C13H16ClIO and a molecular weight of 350.63 g/mol. Its IUPAC name is 1-(3-chloro-4-iodophenyl)-3-ethylpentan-1-one.

Molecular Properties

Compound Name1-(3-chloro-4-iodophenyl)-3-ethylpentan-1-one
PubChem CID103214336
Molecular FormulaC13H16ClIO
Molecular Weight350.63 g/mol
Exact Mass349.99
IUPAC Name1-(3-chloro-4-iodophenyl)-3-ethylpentan-1-one
SMILESCCC(CC)CC(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H16ClIO/c1-3-9(4-2)7-13(16)10-5-6-12(15)11(14)8-10/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeySEUCXMNKFKENNU-UHFFFAOYSA-N
XLogP4.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.63
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-iodophenyl)-2-methylpentan-1-one
CID 107891422
3-chloro-N-(1-chlorobutan-2-yl)-4-iodobenzamide
CID 103212326
3-chloro-4-iodo-N-(3-methylpentan-2-yl)benzamide
CID 103221997
3-chloro-N-(2-hydroxybutyl)-4-iodobenzamide
CID 103209174
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-4-iodophenyl)ethanone
CID 103214153
3-chloro-4-iodobenzoic acid
CID 18953341
1-(3-chloro-4-iodophenyl)-2-(4-chlorophenyl)ethanone
CID 103213897
3-chloro-4-iodo-N-methyl-N-propylbenzamide
CID 103736028
N-(2-aminobutyl)-3-chloro-4-iodobenzamide
CID 103209439
1-(3-bromo-4-chlorophenyl)-3-ethylheptan-1-one
CID 115565957
3-chloro-4-iodo-N-(1-methylsulfanylbutan-2-yl)benzamide
CID 103222227
1-(3-chloro-4-iodophenyl)-2-(3,4-dichlorophenyl)ethanone
CID 103214014

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-iodophenyl)-3-ethylpentan-1-one?
The IUPAC name of 1-(3-chloro-4-iodophenyl)-3-ethylpentan-1-one (CID 103214336) is 1-(3-chloro-4-iodophenyl)-3-ethylpentan-1-one.
What is the SMILES notation for 1-(3-chloro-4-iodophenyl)-3-ethylpentan-1-one?
The canonical SMILES for 1-(3-chloro-4-iodophenyl)-3-ethylpentan-1-one is CCC(CC)CC(=O)c1ccc(I)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-iodophenyl)-3-ethylpentan-1-one?
The InChIKey is SEUCXMNKFKENNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClIO/c1-3-9(4-2)7-13(16)10-5-6-12(15)11(14)8-10/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 1-(3-chloro-4-iodophenyl)-3-ethylpentan-1-one?
1-(3-chloro-4-iodophenyl)-3-ethylpentan-1-one has a molecular weight of 350.63 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-iodophenyl)-3-ethylpentan-1-one is sourced from PubChem (CID 103214336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).