4-(4-chloro-3-methylphenoxy)-1-phenylbutan-1-one

C17H17ClO2 — CID 60642749

IUPAC4-(4-chloro-3-methylphenoxy)-1-phenylbutan-1-one
SMILESCc1cc(OCCCC(=O)c2ccccc2)ccc1Cl
InChIInChI=1S/C17H17ClO2/c1-13-12-15(9-10-16(13)18)20-11-5-8-17(19)14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3
InChIKeyOOVWWUWPXKWOSZ-UHFFFAOYSA-N
MW288.77 g/mol
LogP4.69
Rot. Bonds6

About 4-(4-chloro-3-methylphenoxy)-1-phenylbutan-1-one

4-(4-chloro-3-methylphenoxy)-1-phenylbutan-1-one (PubChem CID 60642749) has the molecular formula C17H17ClO2 and a molecular weight of 288.77 g/mol. Its IUPAC name is 4-(4-chloro-3-methylphenoxy)-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-(4-chloro-3-methylphenoxy)-1-phenylbutan-1-one
PubChem CID60642749
Molecular FormulaC17H17ClO2
Molecular Weight288.77 g/mol
Exact Mass288.09
IUPAC Name4-(4-chloro-3-methylphenoxy)-1-phenylbutan-1-one
SMILESCc1cc(OCCCC(=O)c2ccccc2)ccc1Cl
InChIInChI=1S/C17H17ClO2/c1-13-12-15(9-10-16(13)18)20-11-5-8-17(19)14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3
InChIKeyOOVWWUWPXKWOSZ-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-methylphenoxy)-1-phenylethanone
CID 54035942
4-(4-chloro-3-methylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 62028894
N-(2-benzoyl-4-chlorophenyl)-4-(4-chloro-3-methylphenoxy)butanamide
CID 19191287
4-(3-methoxyphenoxy)-1-phenylbutan-1-one
CID 43218335
3-[4-(4-chloro-3-methylphenoxy)butanoyl-methylamino]propanoic acid
CID 119362528
4-(4-chloro-3-methylphenoxy)-N-(2-ethylphenyl)butanamide
CID 4797069
ethyl 3-(4-chloro-3-methylphenoxy)propanoate
CID 43174157
3-[2-(4-chloro-3-methylphenoxy)ethyl-methylamino]propanoic acid
CID 82224188
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-4-(4-methylphenoxy)butanehydrazide
CID 18268166
4-(4-chloro-3-methylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 19191215
N-[(2S)-1-aminopropan-2-yl]-4-(4-chloro-3-methylphenoxy)butanamide
CID 120507285
1-chloro-4-(5-chloropentoxy)-2-methylbenzene
CID 43168547

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylphenoxy)-1-phenylbutan-1-one?
The IUPAC name of 4-(4-chloro-3-methylphenoxy)-1-phenylbutan-1-one (CID 60642749) is 4-(4-chloro-3-methylphenoxy)-1-phenylbutan-1-one.
What is the SMILES notation for 4-(4-chloro-3-methylphenoxy)-1-phenylbutan-1-one?
The canonical SMILES for 4-(4-chloro-3-methylphenoxy)-1-phenylbutan-1-one is Cc1cc(OCCCC(=O)c2ccccc2)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-methylphenoxy)-1-phenylbutan-1-one?
The InChIKey is OOVWWUWPXKWOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2/c1-13-12-15(9-10-16(13)18)20-11-5-8-17(19)14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3.
What are the key properties of 4-(4-chloro-3-methylphenoxy)-1-phenylbutan-1-one?
4-(4-chloro-3-methylphenoxy)-1-phenylbutan-1-one has a molecular weight of 288.77 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylphenoxy)-1-phenylbutan-1-one is sourced from PubChem (CID 60642749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).