1-(2-chloro-4-methylphenyl)-3-ethoxy-3-ethylpentan-2-one

C16H23ClO2 — CID 106867133

IUPAC1-(2-chloro-4-methylphenyl)-3-ethoxy-3-ethylpentan-2-one
SMILESCCOC(CC)(CC)C(=O)Cc1ccc(C)cc1Cl
InChIInChI=1S/C16H23ClO2/c1-5-16(6-2,19-7-3)15(18)11-13-9-8-12(4)10-14(13)17/h8-10H,5-7,11H2,1-4H3
InChIKeyPYVREUGMXGNEIE-UHFFFAOYSA-N
MW282.81 g/mol
LogP4.36
Rot. Bonds7

About 1-(2-chloro-4-methylphenyl)-3-ethoxy-3-ethylpentan-2-one

1-(2-chloro-4-methylphenyl)-3-ethoxy-3-ethylpentan-2-one (PubChem CID 106867133) has the molecular formula C16H23ClO2 and a molecular weight of 282.81 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-ethoxy-3-ethylpentan-2-one.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-ethoxy-3-ethylpentan-2-one
PubChem CID106867133
Molecular FormulaC16H23ClO2
Molecular Weight282.81 g/mol
Exact Mass282.14
IUPAC Name1-(2-chloro-4-methylphenyl)-3-ethoxy-3-ethylpentan-2-one
SMILESCCOC(CC)(CC)C(=O)Cc1ccc(C)cc1Cl
InChIInChI=1S/C16H23ClO2/c1-5-16(6-2,19-7-3)15(18)11-13-9-8-12(4)10-14(13)17/h8-10H,5-7,11H2,1-4H3
InChIKeyPYVREUGMXGNEIE-UHFFFAOYSA-N
XLogP4.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chloro-4-methylphenyl)-3-(diethylamino)-3-ethylpentan-2-one
CID 106867008
1-chloro-3-(2-chloro-4-methylphenyl)-1,1-difluoropropan-2-one
CID 106867096
1-(2-chloro-4-methylphenyl)-3-ethoxypropan-2-one
CID 106865364
2-chloro-1-ethyl-4-methylbenzene;ethane
CID 143541856
ethyl 3-(2-chloro-4-methylphenyl)-2-hydroxypropanoate
CID 106866425
3-(2-chloro-4-methylphenyl)-1-ethoxy-1-phenylpropan-2-one
CID 106867161
2-ethoxy-2-ethyl-1-(2-fluoro-5-methylphenyl)butan-1-one
CID 116747123
1-(2-chloro-4-methylphenyl)-3-methylbut-3-en-2-one
CID 106867179
1-(4-bromo-2-chlorophenyl)-3-hydroxy-3-methylpentan-2-one
CID 103446834
1-(2-chloro-4-methylphenyl)heptan-2-one
CID 106865600
1-(2-chloro-4-methylphenyl)-3-ethoxy-N,3-dimethylpentan-2-amine
CID 106868834
1-(2-chloro-4-methylphenyl)octan-2-one
CID 106865282

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-ethoxy-3-ethylpentan-2-one?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-ethoxy-3-ethylpentan-2-one (CID 106867133) is 1-(2-chloro-4-methylphenyl)-3-ethoxy-3-ethylpentan-2-one.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-ethoxy-3-ethylpentan-2-one?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-ethoxy-3-ethylpentan-2-one is CCOC(CC)(CC)C(=O)Cc1ccc(C)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-ethoxy-3-ethylpentan-2-one?
The InChIKey is PYVREUGMXGNEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO2/c1-5-16(6-2,19-7-3)15(18)11-13-9-8-12(4)10-14(13)17/h8-10H,5-7,11H2,1-4H3.
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-ethoxy-3-ethylpentan-2-one?
1-(2-chloro-4-methylphenyl)-3-ethoxy-3-ethylpentan-2-one has a molecular weight of 282.81 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3-ethoxy-3-ethylpentan-2-one is sourced from PubChem (CID 106867133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).