1-(5-chloro-2-methoxyphenyl)hexan-1-one

C13H17ClO2 — CID 57310982

IUPAC1-(5-chloro-2-methoxyphenyl)hexan-1-one
SMILESCCCCCC(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C13H17ClO2/c1-3-4-5-6-12(15)11-9-10(14)7-8-13(11)16-2/h7-9H,3-6H2,1-2H3
InChIKeyIDNVNSHOPYNSQY-UHFFFAOYSA-N
MW240.73 g/mol
LogP4.11
Rot. Bonds6

About 1-(5-chloro-2-methoxyphenyl)hexan-1-one

1-(5-chloro-2-methoxyphenyl)hexan-1-one (PubChem CID 57310982) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)hexan-1-one.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)hexan-1-one
PubChem CID57310982
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name1-(5-chloro-2-methoxyphenyl)hexan-1-one
SMILESCCCCCC(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C13H17ClO2/c1-3-4-5-6-12(15)11-9-10(14)7-8-13(11)16-2/h7-9H,3-6H2,1-2H3
InChIKeyIDNVNSHOPYNSQY-UHFFFAOYSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(5-chloro-2-methoxyphenyl)hexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-chloro-2-methoxyphenyl)octan-1-one
CID 112698728
5-bromo-1-(5-chloro-2-methoxyphenyl)pentan-1-one
CID 146005779
1-(2-methoxy-5-methylphenyl)undecan-1-one
CID 114968931
1-(5-fluoro-2-methoxyphenyl)hexan-1-one
CID 43161521
1-(5-iodo-2-methoxyphenyl)hexan-1-one
CID 43161666
5-amino-1-(5-chloro-2-methoxyphenyl)hexan-1-one
CID 116610213
1-(5-chloro-2-fluorophenyl)octan-1-one
CID 114885192
1-(5-chloro-2-methoxyphenyl)-4-methylpentan-1-one
CID 62791296
1-(5-chloro-2-hydroxyphenyl)octan-1-one
CID 3917734
1-(2,4-dichlorophenyl)hexan-1-one
CID 57230005
5-chloro-N-hexyl-2-methoxybenzamide
CID 4106403
4-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)butan-1-one
CID 160827198

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)hexan-1-one?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)hexan-1-one (CID 57310982) is 1-(5-chloro-2-methoxyphenyl)hexan-1-one.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)hexan-1-one?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)hexan-1-one is CCCCCC(=O)c1cc(Cl)ccc1OC.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)hexan-1-one?
The InChIKey is IDNVNSHOPYNSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-3-4-5-6-12(15)11-9-10(14)7-8-13(11)16-2/h7-9H,3-6H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)hexan-1-one?
1-(5-chloro-2-methoxyphenyl)hexan-1-one has a molecular weight of 240.73 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)hexan-1-one is sourced from PubChem (CID 57310982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).