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

C13H17ClO3 — CID 116964394

IUPACmethyl 2-(5-chloro-4-methoxy-2-methylphenyl)butanoate
SMILESCCC(C(=O)OC)c1cc(Cl)c(OC)cc1C
InChIInChI=1S/C13H17ClO3/c1-5-9(13(15)17-4)10-7-11(14)12(16-3)6-8(10)2/h6-7,9H,5H2,1-4H3
InChIKeyKYBZLGYCIKWBNE-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.32
Rot. Bonds4

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

methyl 2-(5-chloro-4-methoxy-2-methylphenyl)butanoate (PubChem CID 116964394) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is methyl 2-(5-chloro-4-methoxy-2-methylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(5-chloro-4-methoxy-2-methylphenyl)butanoate
PubChem CID116964394
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Namemethyl 2-(5-chloro-4-methoxy-2-methylphenyl)butanoate
SMILESCCC(C(=O)OC)c1cc(Cl)c(OC)cc1C
InChIInChI=1S/C13H17ClO3/c1-5-9(13(15)17-4)10-7-11(14)12(16-3)6-8(10)2/h6-7,9H,5H2,1-4H3
InChIKeyKYBZLGYCIKWBNE-UHFFFAOYSA-N
XLogP3.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

methyl 2-amino-2-(5-chloro-4-methoxy-2-methylphenyl)acetate
CID 116856914
methyl 2-(2,5-dimethoxy-3,4-dimethylphenyl)butanoate
CID 116964458
2-amino-1-(5-chloro-4-methoxy-2-methylphenyl)ethanethiol
CID 116868616
2-chloro-2-(5-chloro-4-methoxy-2-methylphenyl)acetic acid
CID 82296774
methyl 2-(2,4-dimethylphenyl)butanoate
CID 62802002
2-(5-chloro-4-methoxy-2-methylphenyl)propan-1-amine
CID 82284471
methyl 2-(2,5-difluoro-4-methoxyphenyl)butanoate
CID 116964440
2-(5-chloro-4-methoxy-2-methylphenyl)-2-(dimethylamino)ethanol
CID 116857246
1-(5-chloro-4-methoxy-2-methylphenyl)-2-sulfanylethanol
CID 116829994
2-amino-2-(5-chloro-4-methoxy-2-methylphenyl)acetaldehyde
CID 116939033
2-amino-1-(5-chloro-4-methoxy-2-methylphenyl)-2-methylpropan-1-ol
CID 116836078
3-amino-3-(4-chloro-5-methoxy-2-methylphenyl)propanoic acid
CID 84802119

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-chloro-4-methoxy-2-methylphenyl)butanoate?
The IUPAC name of methyl 2-(5-chloro-4-methoxy-2-methylphenyl)butanoate (CID 116964394) is methyl 2-(5-chloro-4-methoxy-2-methylphenyl)butanoate.
What is the SMILES notation for methyl 2-(5-chloro-4-methoxy-2-methylphenyl)butanoate?
The canonical SMILES for methyl 2-(5-chloro-4-methoxy-2-methylphenyl)butanoate is CCC(C(=O)OC)c1cc(Cl)c(OC)cc1C.
What is the InChIKey of methyl 2-(5-chloro-4-methoxy-2-methylphenyl)butanoate?
The InChIKey is KYBZLGYCIKWBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-5-9(13(15)17-4)10-7-11(14)12(16-3)6-8(10)2/h6-7,9H,5H2,1-4H3.
What are the key properties of methyl 2-(5-chloro-4-methoxy-2-methylphenyl)butanoate?
methyl 2-(5-chloro-4-methoxy-2-methylphenyl)butanoate has a molecular weight of 256.73 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-chloro-4-methoxy-2-methylphenyl)butanoate is sourced from PubChem (CID 116964394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).