2,4-dichloro-1-phenylbutan-1-one

C10H10Cl2O — CID 19063902

IUPAC2,4-dichloro-1-phenylbutan-1-one
SMILESO=C(c1ccccc1)C(Cl)CCCl
InChIInChI=1S/C10H10Cl2O/c11-7-6-9(12)10(13)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyJIXUCRDJWSDLRP-UHFFFAOYSA-N
MW217.09 g/mol
LogP3.11
Rot. Bonds4

About 2,4-dichloro-1-phenylbutan-1-one

2,4-dichloro-1-phenylbutan-1-one (PubChem CID 19063902) has the molecular formula C10H10Cl2O and a molecular weight of 217.09 g/mol. Its IUPAC name is 2,4-dichloro-1-phenylbutan-1-one.

Molecular Properties

Compound Name2,4-dichloro-1-phenylbutan-1-one
PubChem CID19063902
Molecular FormulaC10H10Cl2O
Molecular Weight217.09 g/mol
Exact Mass216.01
IUPAC Name2,4-dichloro-1-phenylbutan-1-one
SMILESO=C(c1ccccc1)C(Cl)CCCl
InChIInChI=1S/C10H10Cl2O/c11-7-6-9(12)10(13)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyJIXUCRDJWSDLRP-UHFFFAOYSA-N
XLogP3.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.09
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-phenylhex-5-en-1-one
CID 23321167
4-chloro-1-(4-hydroxyphenyl)-2-phenylbutan-1-one
CID 123704596
2-(2-chloroethyl)-1-phenylhexan-1-one
CID 154318606
2-chloro-4-methyl-1-phenylpent-4-en-1-one
CID 14508132
3-chloro-2-hydroxy-1-phenylhexan-1-one
CID 21268919
(2R)-2-chloro-2-fluoro-1-phenylethanone
CID 93494146
(2S)-2-bromo-3-chloro-1-phenylpropan-1-one
CID 98590199
2-chloro-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 101382183
4-chloro-2-methyl-1-phenylheptan-1-one
CID 20528468
5-chloro-2-methoxy-1-phenylpentan-1-one
CID 140969043
2,5-dibromo-1,6-diphenylhexane-1,6-dione
CID 2762432
4-chloro-5-(4-chlorophenyl)-5-oxopentanoic acid
CID 82121551

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-1-phenylbutan-1-one?
The IUPAC name of 2,4-dichloro-1-phenylbutan-1-one (CID 19063902) is 2,4-dichloro-1-phenylbutan-1-one.
What is the SMILES notation for 2,4-dichloro-1-phenylbutan-1-one?
The canonical SMILES for 2,4-dichloro-1-phenylbutan-1-one is O=C(c1ccccc1)C(Cl)CCCl.
What is the InChIKey of 2,4-dichloro-1-phenylbutan-1-one?
The InChIKey is JIXUCRDJWSDLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O/c11-7-6-9(12)10(13)8-4-2-1-3-5-8/h1-5,9H,6-7H2.
What are the key properties of 2,4-dichloro-1-phenylbutan-1-one?
2,4-dichloro-1-phenylbutan-1-one has a molecular weight of 217.09 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1-phenylbutan-1-one is sourced from PubChem (CID 19063902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).