7-[2-chloro-3-(2-methylpropoxy)phenyl]heptan-2-one

C17H25ClO2 — CID 155188411

IUPAC7-[2-chloro-3-(2-methylpropoxy)phenyl]heptan-2-one
SMILESCC(=O)CCCCCc1cccc(OCC(C)C)c1Cl
InChIInChI=1S/C17H25ClO2/c1-13(2)12-20-16-11-7-10-15(17(16)18)9-6-4-5-8-14(3)19/h7,10-11,13H,4-6,8-9,12H2,1-3H3
InChIKeyLXQWFCJCVLOPPW-UHFFFAOYSA-N
MW296.84 g/mol
LogP5.07
Rot. Bonds9

About 7-[2-chloro-3-(2-methylpropoxy)phenyl]heptan-2-one

7-[2-chloro-3-(2-methylpropoxy)phenyl]heptan-2-one (PubChem CID 155188411) has the molecular formula C17H25ClO2 and a molecular weight of 296.84 g/mol. Its IUPAC name is 7-[2-chloro-3-(2-methylpropoxy)phenyl]heptan-2-one.

Molecular Properties

Compound Name7-[2-chloro-3-(2-methylpropoxy)phenyl]heptan-2-one
PubChem CID155188411
Molecular FormulaC17H25ClO2
Molecular Weight296.84 g/mol
Exact Mass296.15
IUPAC Name7-[2-chloro-3-(2-methylpropoxy)phenyl]heptan-2-one
SMILESCC(=O)CCCCCc1cccc(OCC(C)C)c1Cl
InChIInChI=1S/C17H25ClO2/c1-13(2)12-20-16-11-7-10-15(17(16)18)9-6-4-5-8-14(3)19/h7,10-11,13H,4-6,8-9,12H2,1-3H3
InChIKeyLXQWFCJCVLOPPW-UHFFFAOYSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.84
LogP ≤ 55.07
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

N-[2-chloro-3-(6-oxoheptyl)phenyl]-2-methylpropanamide
CID 155706938
4-amino-5-[2-chloro-3-[5-(methylamino)-5-oxopentyl]phenoxy]pentanamide
CID 155706657
methyl 4-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-chlorophenyl]butanoate
CID 167550365
5-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]pentan-2-one
CID 83934635
3-[2-(2-methylpropoxy)phenyl]propanoic acid
CID 82161462
6-(2-fluoro-3-propoxyphenyl)hexan-2-one
CID 157048825
4-[2-(2-methylpropoxy)phenyl]butan-1-amine
CID 83932463
1,11-bis(2,3-dichlorophenyl)undecan-6-one
CID 70291531
ethane;4-[2-fluoro-3-(2-methylpropoxy)phenyl]butyl propanoate
CID 176933042
2-chloro-6-(2-methylpropoxy)benzoic acid
CID 19005159
3-[2-methoxy-3-(2-methylpropoxy)phenyl]propan-1-ol
CID 82161152
N,N'-bis[2-(2-methylpropoxy)phenyl]nonanediamide
CID 17074526

Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-3-(2-methylpropoxy)phenyl]heptan-2-one?
The IUPAC name of 7-[2-chloro-3-(2-methylpropoxy)phenyl]heptan-2-one (CID 155188411) is 7-[2-chloro-3-(2-methylpropoxy)phenyl]heptan-2-one.
What is the SMILES notation for 7-[2-chloro-3-(2-methylpropoxy)phenyl]heptan-2-one?
The canonical SMILES for 7-[2-chloro-3-(2-methylpropoxy)phenyl]heptan-2-one is CC(=O)CCCCCc1cccc(OCC(C)C)c1Cl.
What is the InChIKey of 7-[2-chloro-3-(2-methylpropoxy)phenyl]heptan-2-one?
The InChIKey is LXQWFCJCVLOPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO2/c1-13(2)12-20-16-11-7-10-15(17(16)18)9-6-4-5-8-14(3)19/h7,10-11,13H,4-6,8-9,12H2,1-3H3.
What are the key properties of 7-[2-chloro-3-(2-methylpropoxy)phenyl]heptan-2-one?
7-[2-chloro-3-(2-methylpropoxy)phenyl]heptan-2-one has a molecular weight of 296.84 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-3-(2-methylpropoxy)phenyl]heptan-2-one is sourced from PubChem (CID 155188411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).