3-(6-chloro-2,3,4-trimethoxyphenyl)-2,2-dimethylpropanoic acid

C14H19ClO5 — CID 117487561

IUPAC3-(6-chloro-2,3,4-trimethoxyphenyl)-2,2-dimethylpropanoic acid
SMILESCOc1cc(Cl)c(CC(C)(C)C(=O)O)c(OC)c1OC
InChIInChI=1S/C14H19ClO5/c1-14(2,13(16)17)7-8-9(15)6-10(18-3)12(20-5)11(8)19-4/h6H,7H2,1-5H3,(H,16,17)
InChIKeyBIRLLXSJSQVGQQ-UHFFFAOYSA-N
MW302.75 g/mol
LogP3.02
Rot. Bonds6

About 3-(6-chloro-2,3,4-trimethoxyphenyl)-2,2-dimethylpropanoic acid

3-(6-chloro-2,3,4-trimethoxyphenyl)-2,2-dimethylpropanoic acid (PubChem CID 117487561) has the molecular formula C14H19ClO5 and a molecular weight of 302.75 g/mol. Its IUPAC name is 3-(6-chloro-2,3,4-trimethoxyphenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(6-chloro-2,3,4-trimethoxyphenyl)-2,2-dimethylpropanoic acid
PubChem CID117487561
Molecular FormulaC14H19ClO5
Molecular Weight302.75 g/mol
Exact Mass302.09
IUPAC Name3-(6-chloro-2,3,4-trimethoxyphenyl)-2,2-dimethylpropanoic acid
SMILESCOc1cc(Cl)c(CC(C)(C)C(=O)O)c(OC)c1OC
InChIInChI=1S/C14H19ClO5/c1-14(2,13(16)17)7-8-9(15)6-10(18-3)12(20-5)11(8)19-4/h6H,7H2,1-5H3,(H,16,17)
InChIKeyBIRLLXSJSQVGQQ-UHFFFAOYSA-N
XLogP3.02
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.75
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-chloro-3,6-dimethoxy-4-methylphenyl)-2,2-dimethylpropanoic acid
CID 117462443
3-(3-chloro-4,5-dimethoxy-2-methylphenyl)-2,2-dimethylpropanoic acid
CID 117462457
3-(6-chloro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117400359
3-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)-2,2-dimethylpropanoic acid
CID 117439277
3-(4-chloro-3-hydroxy-2-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117400353
3-(2-chloro-3-fluoro-5-hydroxy-6-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443307
3-(5-chloro-2-fluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117406133
3-(2-acetamido-6-chloro-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117482668
3-[3,4-dimethoxy-5-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117453769
3-(4-chloro-2-methoxy-5-methylanilino)-2,2-dimethylpropanoic acid
CID 79628845
6-chloro-2,3,4-trimethoxyphenol
CID 13442752
3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443311

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2,3,4-trimethoxyphenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(6-chloro-2,3,4-trimethoxyphenyl)-2,2-dimethylpropanoic acid (CID 117487561) is 3-(6-chloro-2,3,4-trimethoxyphenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(6-chloro-2,3,4-trimethoxyphenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(6-chloro-2,3,4-trimethoxyphenyl)-2,2-dimethylpropanoic acid is COc1cc(Cl)c(CC(C)(C)C(=O)O)c(OC)c1OC.
What is the InChIKey of 3-(6-chloro-2,3,4-trimethoxyphenyl)-2,2-dimethylpropanoic acid?
The InChIKey is BIRLLXSJSQVGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO5/c1-14(2,13(16)17)7-8-9(15)6-10(18-3)12(20-5)11(8)19-4/h6H,7H2,1-5H3,(H,16,17).
What are the key properties of 3-(6-chloro-2,3,4-trimethoxyphenyl)-2,2-dimethylpropanoic acid?
3-(6-chloro-2,3,4-trimethoxyphenyl)-2,2-dimethylpropanoic acid has a molecular weight of 302.75 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2,3,4-trimethoxyphenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117487561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).