5-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-one

C13H17ClO2 — CID 83937456

IUPAC5-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-one
SMILESCOc1cc(C)c(Cl)cc1CCCC(C)=O
InChIInChI=1S/C13H17ClO2/c1-9-7-13(16-3)11(8-12(9)14)6-4-5-10(2)15/h7-8H,4-6H2,1-3H3
InChIKeyDNMGCWBSHZENAV-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.57
Rot. Bonds5

About 5-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-one

5-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-one (PubChem CID 83937456) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 5-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-one.

Molecular Properties

Compound Name5-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-one
PubChem CID83937456
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name5-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-one
SMILESCOc1cc(C)c(Cl)cc1CCCC(C)=O
InChIInChI=1S/C13H17ClO2/c1-9-7-13(16-3)11(8-12(9)14)6-4-5-10(2)15/h7-8H,4-6H2,1-3H3
InChIKeyDNMGCWBSHZENAV-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-(5-chloro-2-methoxy-4-methylphenyl)butanoate
CID 98784589
1-(5-chloro-2-methoxy-4-methylphenyl)heptan-4-one
CID 83937509
6-(2-methoxy-4,5-dimethylphenyl)hexan-2-one
CID 98014751
4-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]butan-2-one
CID 115235800
4-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]butan-2-one
CID 115235659
5-(5-chloro-2-methoxy-4-methylphenyl)pentan-1-ol
CID 98015509
2-amino-5-(5-chloro-2-methoxy-4-methylphenyl)pentanoic acid
CID 112519884
5-(5-fluoro-4-methoxy-2-methylphenyl)pentan-2-one
CID 142193890
1-(6-bromohexyl)-5-chloro-2-methoxy-4-methylbenzene
CID 18921839
methyl 4-(2-methoxy-4,5-dimethylphenyl)butanoate
CID 82350341
4-(5-chloro-2-methoxy-N,4-dimethylanilino)butan-2-one
CID 115235517
1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene
CID 82470034

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-one?
The IUPAC name of 5-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-one (CID 83937456) is 5-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-one.
What is the SMILES notation for 5-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-one?
The canonical SMILES for 5-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-one is COc1cc(C)c(Cl)cc1CCCC(C)=O.
What is the InChIKey of 5-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-one?
The InChIKey is DNMGCWBSHZENAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-9-7-13(16-3)11(8-12(9)14)6-4-5-10(2)15/h7-8H,4-6H2,1-3H3.
What are the key properties of 5-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-one?
5-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-one has a molecular weight of 240.73 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-one is sourced from PubChem (CID 83937456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).