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

C12H14Cl2O2 — CID 115807317

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

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

1-(2,5-dichlorophenyl)-4-methoxy-2-methylbutan-1-one (PubChem CID 115807317) has the molecular formula C12H14Cl2O2 and a molecular weight of 261.15 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-4-methoxy-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-4-methoxy-2-methylbutan-1-one
PubChem CID115807317
Molecular FormulaC12H14Cl2O2
Molecular Weight261.15 g/mol
Exact Mass260.04
IUPAC Name1-(2,5-dichlorophenyl)-4-methoxy-2-methylbutan-1-one
SMILESCOCCC(C)C(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H14Cl2O2/c1-8(5-6-16-2)12(15)10-7-9(13)3-4-11(10)14/h3-4,7-8H,5-6H2,1-2H3
InChIKeyDOPQWLRJMSBYPY-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-(4-chloro-3-fluorophenyl)-4-methoxy-2-methylbutan-1-one
CID 107996724
2,5-dichloro-N-(1-hydroxy-4-methoxybutan-2-yl)benzamide
CID 114211333
1-(2,5-dichlorophenyl)-4-methoxy-3-methylbutan-1-one
CID 105095321
methyl 5-chloro-2-(2-methylpentanoyl)benzoate
CID 146010479
2-amino-5-chloro-N-(4-methoxybutan-2-yl)benzamide
CID 64602381
1-(4-amino-3-chlorophenyl)-4-methoxy-2-methylbutan-1-one
CID 116581862
4-methoxy-1-(2-methoxy-5-methylphenyl)-2-methylbutan-1-one
CID 115807525
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2,5-dichlorobenzoate
CID 101066319
1-(3-bromo-5-chlorophenyl)-4-methoxy-2-methylbutan-1-one
CID 107944782
N-(4-bromobutan-2-yl)-2,5-dichlorobenzamide
CID 83179376
1-(2-amino-5-methoxyphenyl)-4-methoxy-2-methylbutan-1-one
CID 116602601
2,5-dichloro-N-(1-chloro-3-methoxypropan-2-yl)benzamide
CID 106183423

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-4-methoxy-2-methylbutan-1-one?
The IUPAC name of 1-(2,5-dichlorophenyl)-4-methoxy-2-methylbutan-1-one (CID 115807317) is 1-(2,5-dichlorophenyl)-4-methoxy-2-methylbutan-1-one.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-4-methoxy-2-methylbutan-1-one?
The canonical SMILES for 1-(2,5-dichlorophenyl)-4-methoxy-2-methylbutan-1-one is COCCC(C)C(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-4-methoxy-2-methylbutan-1-one?
The InChIKey is DOPQWLRJMSBYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O2/c1-8(5-6-16-2)12(15)10-7-9(13)3-4-11(10)14/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 1-(2,5-dichlorophenyl)-4-methoxy-2-methylbutan-1-one?
1-(2,5-dichlorophenyl)-4-methoxy-2-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-2-methylbutan-1-one is sourced from PubChem (CID 115807317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).