3-[3-chloro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid

C13H17ClO3 — CID 117395219

IUPAC3-[3-chloro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid
SMILESCOCc1ccc(CC(C)(C)C(=O)O)cc1Cl
InChIInChI=1S/C13H17ClO3/c1-13(2,12(15)16)7-9-4-5-10(8-17-3)11(14)6-9/h4-6H,7-8H2,1-3H3,(H,15,16)
InChIKeyNHUBTCPSCIHHJS-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.14
Rot. Bonds5

About 3-[3-chloro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid

3-[3-chloro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid (PubChem CID 117395219) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 3-[3-chloro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid
PubChem CID117395219
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name3-[3-chloro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid
SMILESCOCc1ccc(CC(C)(C)C(=O)O)cc1Cl
InChIInChI=1S/C13H17ClO3/c1-13(2,12(15)16)7-9-4-5-10(8-17-3)11(14)6-9/h4-6H,7-8H2,1-3H3,(H,15,16)
InChIKeyNHUBTCPSCIHHJS-UHFFFAOYSA-N
XLogP3.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-chloro-4-(methoxymethyl)phenyl]propanoic acid
CID 117329480
3-(3-chloro-4-pentan-3-ylphenyl)-2,2-dimethylpropanoic acid
CID 117454745
3-[3,4-dimethoxy-5-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117453769
3-(3-chloro-4-cyclobutyloxyphenyl)-2,2-dimethylpropanoic acid
CID 117454433
3-[3-hydroxy-4-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117321762
3-[2,5-difluoro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117398967
3-[3-chloro-4-(thian-4-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117497938
2-[3-chloro-4-(methoxymethyl)phenyl]propan-2-ol
CID 117306056
3-(3,4-dichlorophenyl)-2-methoxy-2-methylpropanoic acid
CID 142389018
3-[3,5-difluoro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117398966
3-[3-bromo-4-(fluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117466889
3-(3-chloro-4-pyrazol-1-ylphenyl)-2,2-dimethylpropanoic acid
CID 117446996

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-chloro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid (CID 117395219) is 3-[3-chloro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-chloro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-chloro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid is COCc1ccc(CC(C)(C)C(=O)O)cc1Cl.
What is the InChIKey of 3-[3-chloro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is NHUBTCPSCIHHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-13(2,12(15)16)7-9-4-5-10(8-17-3)11(14)6-9/h4-6H,7-8H2,1-3H3,(H,15,16).
What are the key properties of 3-[3-chloro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid?
3-[3-chloro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 256.73 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117395219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).