5-[2-(chloromethyl)phenoxy]nonan-4-one

C16H23ClO2 — CID 174604718

IUPAC5-[2-(chloromethyl)phenoxy]nonan-4-one
SMILESCCCCC(Oc1ccccc1CCl)C(=O)CCC
InChIInChI=1S/C16H23ClO2/c1-3-5-10-16(14(18)8-4-2)19-15-11-7-6-9-13(15)12-17/h6-7,9,11,16H,3-5,8,10,12H2,1-2H3
InChIKeyPNSPBBSOCNDPHL-UHFFFAOYSA-N
MW282.81 g/mol
LogP4.73
Rot. Bonds9

About 5-[2-(chloromethyl)phenoxy]nonan-4-one

5-[2-(chloromethyl)phenoxy]nonan-4-one (PubChem CID 174604718) has the molecular formula C16H23ClO2 and a molecular weight of 282.81 g/mol. Its IUPAC name is 5-[2-(chloromethyl)phenoxy]nonan-4-one.

Molecular Properties

Compound Name5-[2-(chloromethyl)phenoxy]nonan-4-one
PubChem CID174604718
Molecular FormulaC16H23ClO2
Molecular Weight282.81 g/mol
Exact Mass282.14
IUPAC Name5-[2-(chloromethyl)phenoxy]nonan-4-one
SMILESCCCCC(Oc1ccccc1CCl)C(=O)CCC
InChIInChI=1S/C16H23ClO2/c1-3-5-10-16(14(18)8-4-2)19-15-11-7-6-9-13(15)12-17/h6-7,9,11,16H,3-5,8,10,12H2,1-2H3
InChIKeyPNSPBBSOCNDPHL-UHFFFAOYSA-N
XLogP4.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 54.73
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

5-(4-hydroxyphenoxy)nonan-4-one
CID 141059837
2-(2-ethylphenoxy)pentanoic acid
CID 83038631
2-[2-[2-[2-(1-carboxypentoxy)phenoxy]ethoxy]phenoxy]hexanoic acid
CID 15369029
(2R)-2-phenoxyhexanoic acid
CID 71401043
2-(2-propoxyphenoxy)hexanoic acid
CID 113373450
(2R)-2-(2,3-dimethoxyphenoxy)hexanoic acid
CID 124564878
ethyl 2-[10-(1-ethoxy-1-oxohexan-2-yl)oxyanthracen-9-yl]oxyhexanoate
CID 156779096
5-methoxynonan-4-one
CID 83225262
1-(chloromethyl)-2-[1-[2-(chloromethyl)phenoxy]ethoxy]benzene
CID 141264907
2-(2-methoxyphenoxy)decanoic acid
CID 21317194
2-(2-cyanophenoxy)tetradecanoic acid
CID 14453176
2-(2-chloro-4-phenylphenoxy)hexanoic acid
CID 54793131

Frequently Asked Questions

What is the IUPAC name of 5-[2-(chloromethyl)phenoxy]nonan-4-one?
The IUPAC name of 5-[2-(chloromethyl)phenoxy]nonan-4-one (CID 174604718) is 5-[2-(chloromethyl)phenoxy]nonan-4-one.
What is the SMILES notation for 5-[2-(chloromethyl)phenoxy]nonan-4-one?
The canonical SMILES for 5-[2-(chloromethyl)phenoxy]nonan-4-one is CCCCC(Oc1ccccc1CCl)C(=O)CCC.
What is the InChIKey of 5-[2-(chloromethyl)phenoxy]nonan-4-one?
The InChIKey is PNSPBBSOCNDPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO2/c1-3-5-10-16(14(18)8-4-2)19-15-11-7-6-9-13(15)12-17/h6-7,9,11,16H,3-5,8,10,12H2,1-2H3.
What are the key properties of 5-[2-(chloromethyl)phenoxy]nonan-4-one?
5-[2-(chloromethyl)phenoxy]nonan-4-one has a molecular weight of 282.81 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(chloromethyl)phenoxy]nonan-4-one is sourced from PubChem (CID 174604718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).