5-chloro-2-methoxy-1-phenylpentan-1-one

C12H15ClO2 — CID 140969043

IUPAC5-chloro-2-methoxy-1-phenylpentan-1-one
SMILESCOC(CCCCl)C(=O)c1ccccc1
InChIInChI=1S/C12H15ClO2/c1-15-11(8-5-9-13)12(14)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3
InChIKeyFRPQXPGVOBIQNR-UHFFFAOYSA-N
MW226.70 g/mol
LogP2.90
Rot. Bonds6

About 5-chloro-2-methoxy-1-phenylpentan-1-one

5-chloro-2-methoxy-1-phenylpentan-1-one (PubChem CID 140969043) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 5-chloro-2-methoxy-1-phenylpentan-1-one.

Molecular Properties

Compound Name5-chloro-2-methoxy-1-phenylpentan-1-one
PubChem CID140969043
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name5-chloro-2-methoxy-1-phenylpentan-1-one
SMILESCOC(CCCCl)C(=O)c1ccccc1
InChIInChI=1S/C12H15ClO2/c1-15-11(8-5-9-13)12(14)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3
InChIKeyFRPQXPGVOBIQNR-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 52.90
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

2-methoxy-1,4-diphenylbutane-1,4-dione
CID 11459858
2,3-dimethoxy-1-phenylpropan-1-one
CID 90073170
3-bromo-2-methoxy-1-phenylpropan-1-one
CID 14063307
2-butoxy-2-(4-chlorobutoxy)-1-phenylethanone
CID 54147806
2,4-dichloro-1-phenylbutan-1-one
CID 19063902
2-methoxy-4-oxo-4-phenylbutanoic acid;vanadium
CID 157458679
2-(2-chloroethyl)-1-phenylhexan-1-one
CID 154318606
2-methoxy-1-naphthalen-2-yltetradecan-1-one
CID 20979765
2-(dimethoxymethyl)-1,3-diphenylpropane-1,3-dione
CID 641430
(2S)-2-amino-3-methoxy-1-phenylpropan-1-one
CID 68527964
(2R,3R)-2-amino-3-methoxy-1-phenylbutan-1-one
CID 99867988
2-methoxy-1-(3-methoxyphenyl)pentan-1-one
CID 116708051

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-1-phenylpentan-1-one?
The IUPAC name of 5-chloro-2-methoxy-1-phenylpentan-1-one (CID 140969043) is 5-chloro-2-methoxy-1-phenylpentan-1-one.
What is the SMILES notation for 5-chloro-2-methoxy-1-phenylpentan-1-one?
The canonical SMILES for 5-chloro-2-methoxy-1-phenylpentan-1-one is COC(CCCCl)C(=O)c1ccccc1.
What is the InChIKey of 5-chloro-2-methoxy-1-phenylpentan-1-one?
The InChIKey is FRPQXPGVOBIQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-15-11(8-5-9-13)12(14)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3.
What are the key properties of 5-chloro-2-methoxy-1-phenylpentan-1-one?
5-chloro-2-methoxy-1-phenylpentan-1-one has a molecular weight of 226.70 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-1-phenylpentan-1-one is sourced from PubChem (CID 140969043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).