1-(2,5-dichlorophenyl)-4-methoxy-3-methylbutan-1-one

C12H14Cl2O2 — CID 105095321

IUPAC1-(2,5-dichlorophenyl)-4-methoxy-3-methylbutan-1-one
SMILESCOCC(C)CC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H14Cl2O2/c1-8(7-16-2)5-12(15)10-6-9(13)3-4-11(10)14/h3-4,6,8H,5,7H2,1-2H3
InChIKeyUUEHIDHOFKRZIK-UHFFFAOYSA-N
MW261.15 g/mol
LogP3.85
Rot. Bonds5

About 1-(2,5-dichlorophenyl)-4-methoxy-3-methylbutan-1-one

1-(2,5-dichlorophenyl)-4-methoxy-3-methylbutan-1-one (PubChem CID 105095321) has the molecular formula C12H14Cl2O2 and a molecular weight of 261.15 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-4-methoxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-4-methoxy-3-methylbutan-1-one
PubChem CID105095321
Molecular FormulaC12H14Cl2O2
Molecular Weight261.15 g/mol
Exact Mass260.04
IUPAC Name1-(2,5-dichlorophenyl)-4-methoxy-3-methylbutan-1-one
SMILESCOCC(C)CC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H14Cl2O2/c1-8(7-16-2)5-12(15)10-6-9(13)3-4-11(10)14/h3-4,6,8H,5,7H2,1-2H3
InChIKeyUUEHIDHOFKRZIK-UHFFFAOYSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dichlorophenyl)-3-methylpentan-1-one
CID 114874019
4-amino-1-(2,5-dichlorophenyl)-3-methylbutan-1-one
CID 116596589
1-(3-chlorothiophen-2-yl)-4-methoxy-3-methylbutan-1-one
CID 107361618
1-(2,5-dichlorophenyl)-4-methoxy-2-methylbutan-1-one
CID 115807317
1-(2,5-dichlorophenyl)-2-[2-methoxyethyl(methyl)amino]ethanone
CID 61427107
1-(2,4-dichlorophenyl)-3-methylhexan-1-one
CID 114968710
2,5-dichloro-N-(1-chloro-3-methoxypropan-2-yl)benzamide
CID 106183423
tert-butyl 2-amino-4-(2,5-dichlorophenyl)-4-oxobutanoate
CID 83226474
4-amino-1-(2,5-dichlorophenyl)pentan-1-one
CID 116571674
4-(2,5-dichlorophenoxy)-3-methylbutanoic acid
CID 82091057
1-(2,5-dichlorophenyl)butane-1,3-dione
CID 43089597
1-(2,4-dichlorophenyl)-2-[1-methoxypropan-2-yl(methyl)amino]ethanone
CID 54946377

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-4-methoxy-3-methylbutan-1-one?
The IUPAC name of 1-(2,5-dichlorophenyl)-4-methoxy-3-methylbutan-1-one (CID 105095321) is 1-(2,5-dichlorophenyl)-4-methoxy-3-methylbutan-1-one.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-4-methoxy-3-methylbutan-1-one?
The canonical SMILES for 1-(2,5-dichlorophenyl)-4-methoxy-3-methylbutan-1-one is COCC(C)CC(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-4-methoxy-3-methylbutan-1-one?
The InChIKey is UUEHIDHOFKRZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O2/c1-8(7-16-2)5-12(15)10-6-9(13)3-4-11(10)14/h3-4,6,8H,5,7H2,1-2H3.
What are the key properties of 1-(2,5-dichlorophenyl)-4-methoxy-3-methylbutan-1-one?
1-(2,5-dichlorophenyl)-4-methoxy-3-methylbutan-1-one has a molecular weight of 261.15 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-4-methoxy-3-methylbutan-1-one is sourced from PubChem (CID 105095321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).