4-chloro-1-(2-chloro-4-ethoxyphenyl)butan-1-one

C12H14Cl2O2 — CID 82267613

IUPAC4-chloro-1-(2-chloro-4-ethoxyphenyl)butan-1-one
SMILESCCOc1ccc(C(=O)CCCCl)c(Cl)c1
InChIInChI=1S/C12H14Cl2O2/c1-2-16-9-5-6-10(11(14)8-9)12(15)4-3-7-13/h5-6,8H,2-4,7H2,1H3
InChIKeyMKECWYPJKZLVMS-UHFFFAOYSA-N
MW261.15 g/mol
LogP3.94
Rot. Bonds6

About 4-chloro-1-(2-chloro-4-ethoxyphenyl)butan-1-one

4-chloro-1-(2-chloro-4-ethoxyphenyl)butan-1-one (PubChem CID 82267613) has the molecular formula C12H14Cl2O2 and a molecular weight of 261.15 g/mol. Its IUPAC name is 4-chloro-1-(2-chloro-4-ethoxyphenyl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(2-chloro-4-ethoxyphenyl)butan-1-one
PubChem CID82267613
Molecular FormulaC12H14Cl2O2
Molecular Weight261.15 g/mol
Exact Mass260.04
IUPAC Name4-chloro-1-(2-chloro-4-ethoxyphenyl)butan-1-one
SMILESCCOc1ccc(C(=O)CCCCl)c(Cl)c1
InChIInChI=1S/C12H14Cl2O2/c1-2-16-9-5-6-10(11(14)8-9)12(15)4-3-7-13/h5-6,8H,2-4,7H2,1H3
InChIKeyMKECWYPJKZLVMS-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-(2-chloro-4-ethoxyphenyl)propan-1-one
CID 134624497
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1-(2-chloro-4-ethoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82267623
4-chloro-1-(2-chloro-5-methoxyphenyl)butan-1-one
CID 82050615
(2-chloro-4-ethoxyphenyl)-cyclopropylmethanone
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CID 82264480
1,8-bis(5-ethoxy-2-hydroxyphenyl)octane-1,8-dione
CID 3348725
5-chloro-1-(2-chloro-5-methoxyphenyl)pentan-1-one
CID 146009620
1-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]butan-1-one
CID 154112180
1-(2-amino-5-ethoxyphenyl)pentan-1-one
CID 83987894
1-(2,4-dichlorophenyl)-2-(3-ethoxyphenoxy)ethanone
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methyl (E)-4-(2-chloro-4-ethoxyphenyl)-4-oxobut-2-enoate
CID 82551811

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-chloro-4-ethoxyphenyl)butan-1-one?
The IUPAC name of 4-chloro-1-(2-chloro-4-ethoxyphenyl)butan-1-one (CID 82267613) is 4-chloro-1-(2-chloro-4-ethoxyphenyl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(2-chloro-4-ethoxyphenyl)butan-1-one?
The canonical SMILES for 4-chloro-1-(2-chloro-4-ethoxyphenyl)butan-1-one is CCOc1ccc(C(=O)CCCCl)c(Cl)c1.
What is the InChIKey of 4-chloro-1-(2-chloro-4-ethoxyphenyl)butan-1-one?
The InChIKey is MKECWYPJKZLVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O2/c1-2-16-9-5-6-10(11(14)8-9)12(15)4-3-7-13/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 4-chloro-1-(2-chloro-4-ethoxyphenyl)butan-1-one?
4-chloro-1-(2-chloro-4-ethoxyphenyl)butan-1-one has a molecular weight of 261.15 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-chloro-4-ethoxyphenyl)butan-1-one is sourced from PubChem (CID 82267613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).