3-(3-chloro-4,5-dimethoxy-2-methylphenyl)-2,2-dimethylpropanoic acid

C14H19ClO4 — CID 117462457

IUPAC3-(3-chloro-4,5-dimethoxy-2-methylphenyl)-2,2-dimethylpropanoic acid
SMILESCOc1cc(CC(C)(C)C(=O)O)c(C)c(Cl)c1OC
InChIInChI=1S/C14H19ClO4/c1-8-9(7-14(2,3)13(16)17)6-10(18-4)12(19-5)11(8)15/h6H,7H2,1-5H3,(H,16,17)
InChIKeyWKPRTCPLKNFCSP-UHFFFAOYSA-N
MW286.75 g/mol
LogP3.32
Rot. Bonds5

About 3-(3-chloro-4,5-dimethoxy-2-methylphenyl)-2,2-dimethylpropanoic acid

3-(3-chloro-4,5-dimethoxy-2-methylphenyl)-2,2-dimethylpropanoic acid (PubChem CID 117462457) has the molecular formula C14H19ClO4 and a molecular weight of 286.75 g/mol. Its IUPAC name is 3-(3-chloro-4,5-dimethoxy-2-methylphenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4,5-dimethoxy-2-methylphenyl)-2,2-dimethylpropanoic acid
PubChem CID117462457
Molecular FormulaC14H19ClO4
Molecular Weight286.75 g/mol
Exact Mass286.10
IUPAC Name3-(3-chloro-4,5-dimethoxy-2-methylphenyl)-2,2-dimethylpropanoic acid
SMILESCOc1cc(CC(C)(C)C(=O)O)c(C)c(Cl)c1OC
InChIInChI=1S/C14H19ClO4/c1-8-9(7-14(2,3)13(16)17)6-10(18-4)12(19-5)11(8)15/h6H,7H2,1-5H3,(H,16,17)
InChIKeyWKPRTCPLKNFCSP-UHFFFAOYSA-N
XLogP3.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.75
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-chloro-3,6-dimethoxy-4-methylphenyl)-2,2-dimethylpropanoic acid
CID 117462443
3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117439274
3-(2-chloro-3-methoxy-4-methylphenyl)-2,2-dimethylpropanoic acid
CID 117395239
3-(6-chloro-2,3,4-trimethoxyphenyl)-2,2-dimethylpropanoic acid
CID 117487561
3-(2,4-difluoro-3,5-dimethoxyphenyl)-2,2-dimethylpropanoic acid
CID 117438009
2-(3-chloro-2,4,5-trimethoxyphenyl)acetic acid
CID 117406003
3-(4-methoxy-2,5-dimethylphenyl)-2,2-dimethylpropanoic acid
CID 82291639
3-(2-chloro-3-methoxy-5-propan-2-ylphenyl)-2,2-dimethylpropanoic acid
CID 117458536
3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2,2-dimethylpropanoic acid
CID 117472164
3-(5-chloro-3-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117406150
3-(5-chloro-2-fluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117406133
3-[3,4-dimethoxy-5-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117453769

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4,5-dimethoxy-2-methylphenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3-chloro-4,5-dimethoxy-2-methylphenyl)-2,2-dimethylpropanoic acid (CID 117462457) is 3-(3-chloro-4,5-dimethoxy-2-methylphenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3-chloro-4,5-dimethoxy-2-methylphenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3-chloro-4,5-dimethoxy-2-methylphenyl)-2,2-dimethylpropanoic acid is COc1cc(CC(C)(C)C(=O)O)c(C)c(Cl)c1OC.
What is the InChIKey of 3-(3-chloro-4,5-dimethoxy-2-methylphenyl)-2,2-dimethylpropanoic acid?
The InChIKey is WKPRTCPLKNFCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO4/c1-8-9(7-14(2,3)13(16)17)6-10(18-4)12(19-5)11(8)15/h6H,7H2,1-5H3,(H,16,17).
What are the key properties of 3-(3-chloro-4,5-dimethoxy-2-methylphenyl)-2,2-dimethylpropanoic acid?
3-(3-chloro-4,5-dimethoxy-2-methylphenyl)-2,2-dimethylpropanoic acid has a molecular weight of 286.75 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4,5-dimethoxy-2-methylphenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117462457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).