4-(2-chloro-3,4-dimethoxy-6-methylphenyl)butanoic acid

C13H17ClO4 — CID 117434529

IUPAC4-(2-chloro-3,4-dimethoxy-6-methylphenyl)butanoic acid
SMILESCOc1cc(C)c(CCCC(=O)O)c(Cl)c1OC
InChIInChI=1S/C13H17ClO4/c1-8-7-10(17-2)13(18-3)12(14)9(8)5-4-6-11(15)16/h7H,4-6H2,1-3H3,(H,15,16)
InChIKeyPGFICCCLUQFZNC-UHFFFAOYSA-N
MW272.73 g/mol
LogP3.07
Rot. Bonds6

About 4-(2-chloro-3,4-dimethoxy-6-methylphenyl)butanoic acid

4-(2-chloro-3,4-dimethoxy-6-methylphenyl)butanoic acid (PubChem CID 117434529) has the molecular formula C13H17ClO4 and a molecular weight of 272.73 g/mol. Its IUPAC name is 4-(2-chloro-3,4-dimethoxy-6-methylphenyl)butanoic acid.

Molecular Properties

Compound Name4-(2-chloro-3,4-dimethoxy-6-methylphenyl)butanoic acid
PubChem CID117434529
Molecular FormulaC13H17ClO4
Molecular Weight272.73 g/mol
Exact Mass272.08
IUPAC Name4-(2-chloro-3,4-dimethoxy-6-methylphenyl)butanoic acid
SMILESCOc1cc(C)c(CCCC(=O)O)c(Cl)c1OC
InChIInChI=1S/C13H17ClO4/c1-8-7-10(17-2)13(18-3)12(14)9(8)5-4-6-11(15)16/h7H,4-6H2,1-3H3,(H,15,16)
InChIKeyPGFICCCLUQFZNC-UHFFFAOYSA-N
XLogP3.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)propanoic acid
CID 117406006
4-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)butanoic acid
CID 117406095
4-(2-chloro-3-fluoro-6-hydroxy-5-methoxyphenyl)butanoic acid
CID 117411352
4-(5-chloro-2-hydroxy-3-methoxy-6-methylphenyl)butanoic acid
CID 117400546
4-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)butanoic acid
CID 117488061
4-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)butanoic acid
CID 117488062
2-(3-chloro-2-methoxy-4,6-dimethylphenyl)acetic acid
CID 84692181
2-(3-chloro-2,4,5-trimethoxyphenyl)acetic acid
CID 117406003
3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid
CID 117424082
3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid
CID 117437002
5-(4-methoxy-2,5-dimethylphenyl)pentanoic acid
CID 93185741
3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid
CID 117363654

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3,4-dimethoxy-6-methylphenyl)butanoic acid?
The IUPAC name of 4-(2-chloro-3,4-dimethoxy-6-methylphenyl)butanoic acid (CID 117434529) is 4-(2-chloro-3,4-dimethoxy-6-methylphenyl)butanoic acid.
What is the SMILES notation for 4-(2-chloro-3,4-dimethoxy-6-methylphenyl)butanoic acid?
The canonical SMILES for 4-(2-chloro-3,4-dimethoxy-6-methylphenyl)butanoic acid is COc1cc(C)c(CCCC(=O)O)c(Cl)c1OC.
What is the InChIKey of 4-(2-chloro-3,4-dimethoxy-6-methylphenyl)butanoic acid?
The InChIKey is PGFICCCLUQFZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4/c1-8-7-10(17-2)13(18-3)12(14)9(8)5-4-6-11(15)16/h7H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 4-(2-chloro-3,4-dimethoxy-6-methylphenyl)butanoic acid?
4-(2-chloro-3,4-dimethoxy-6-methylphenyl)butanoic acid has a molecular weight of 272.73 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3,4-dimethoxy-6-methylphenyl)butanoic acid is sourced from PubChem (CID 117434529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).