methyl 4-(5-chloro-2-methoxy-4-methylphenyl)butanoate

C13H17ClO3 — CID 98784589

IUPACmethyl 4-(5-chloro-2-methoxy-4-methylphenyl)butanoate
SMILESCOC(=O)CCCc1cc(Cl)c(C)cc1OC
InChIInChI=1S/C13H17ClO3/c1-9-7-12(16-2)10(8-11(9)14)5-4-6-13(15)17-3/h7-8H,4-6H2,1-3H3
InChIKeySWVACDVMYBGDGM-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.15
Rot. Bonds5

About methyl 4-(5-chloro-2-methoxy-4-methylphenyl)butanoate

methyl 4-(5-chloro-2-methoxy-4-methylphenyl)butanoate (PubChem CID 98784589) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is methyl 4-(5-chloro-2-methoxy-4-methylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(5-chloro-2-methoxy-4-methylphenyl)butanoate
PubChem CID98784589
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Namemethyl 4-(5-chloro-2-methoxy-4-methylphenyl)butanoate
SMILESCOC(=O)CCCc1cc(Cl)c(C)cc1OC
InChIInChI=1S/C13H17ClO3/c1-9-7-12(16-2)10(8-11(9)14)5-4-6-13(15)17-3/h7-8H,4-6H2,1-3H3
InChIKeySWVACDVMYBGDGM-UHFFFAOYSA-N
XLogP3.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(2-methoxy-4,5-dimethylphenyl)butanoate
CID 82350341
5-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-one
CID 83937456
1-(5-chloro-2-methoxy-4-methylphenyl)heptan-4-one
CID 83937509
methyl 3-(5-chloro-4-methoxy-2-methylphenyl)propanoate
CID 116927426
1-(6-bromohexyl)-5-chloro-2-methoxy-4-methylbenzene
CID 18921839
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
methyl 4-(4-chloro-2-methoxy-5-methylanilino)butanoate
CID 43377816
methyl 4-(2-chloro-5-fluoro-4-methylphenyl)butanoate
CID 116927514
3-[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]propan-1-ol
CID 115217036
methyl 4-(4-methoxy-2,3-dimethylphenyl)butanoate
CID 98784005
4-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]butan-2-one
CID 115235659

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-chloro-2-methoxy-4-methylphenyl)butanoate?
The IUPAC name of methyl 4-(5-chloro-2-methoxy-4-methylphenyl)butanoate (CID 98784589) is methyl 4-(5-chloro-2-methoxy-4-methylphenyl)butanoate.
What is the SMILES notation for methyl 4-(5-chloro-2-methoxy-4-methylphenyl)butanoate?
The canonical SMILES for methyl 4-(5-chloro-2-methoxy-4-methylphenyl)butanoate is COC(=O)CCCc1cc(Cl)c(C)cc1OC.
What is the InChIKey of methyl 4-(5-chloro-2-methoxy-4-methylphenyl)butanoate?
The InChIKey is SWVACDVMYBGDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-9-7-12(16-2)10(8-11(9)14)5-4-6-13(15)17-3/h7-8H,4-6H2,1-3H3.
What are the key properties of methyl 4-(5-chloro-2-methoxy-4-methylphenyl)butanoate?
methyl 4-(5-chloro-2-methoxy-4-methylphenyl)butanoate has a molecular weight of 256.73 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-chloro-2-methoxy-4-methylphenyl)butanoate is sourced from PubChem (CID 98784589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).