3-(2-acetamido-6-chloro-3-methoxyphenyl)-2,2-dimethylpropanoic acid

C14H18ClNO4 — CID 117482668

IUPAC3-(2-acetamido-6-chloro-3-methoxyphenyl)-2,2-dimethylpropanoic acid
SMILESCOc1ccc(Cl)c(CC(C)(C)C(=O)O)c1NC(C)=O
InChIInChI=1S/C14H18ClNO4/c1-8(17)16-12-9(7-14(2,3)13(18)19)10(15)5-6-11(12)20-4/h5-6H,7H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyUPUKMWSYNLGIHA-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.96
Rot. Bonds5

About 3-(2-acetamido-6-chloro-3-methoxyphenyl)-2,2-dimethylpropanoic acid

3-(2-acetamido-6-chloro-3-methoxyphenyl)-2,2-dimethylpropanoic acid (PubChem CID 117482668) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 3-(2-acetamido-6-chloro-3-methoxyphenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2-acetamido-6-chloro-3-methoxyphenyl)-2,2-dimethylpropanoic acid
PubChem CID117482668
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name3-(2-acetamido-6-chloro-3-methoxyphenyl)-2,2-dimethylpropanoic acid
SMILESCOc1ccc(Cl)c(CC(C)(C)C(=O)O)c1NC(C)=O
InChIInChI=1S/C14H18ClNO4/c1-8(17)16-12-9(7-14(2,3)13(18)19)10(15)5-6-11(12)20-4/h5-6H,7H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyUPUKMWSYNLGIHA-UHFFFAOYSA-N
XLogP2.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-chloro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117400359
4-(2-acetamido-6-chloro-3-methoxyphenyl)butanoic acid
CID 117460217
N-[3-chloro-2-(3-hydroxypropyl)-6-methoxyphenyl]acetamide
CID 117397884
3-(2-acetamido-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117417062
3-(6-chloro-2,3,4-trimethoxyphenyl)-2,2-dimethylpropanoic acid
CID 117487561
3-(6-chloro-2,3-dihydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117363746
3-(4-chloro-3-hydroxy-2-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117400353
3-(5-chloro-2-fluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117406133
3-(5-methoxy-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid
CID 117383405
3-(2-chloro-3,6-dimethoxy-4-methylphenyl)-2,2-dimethylpropanoic acid
CID 117462443
N-[2-(1-aminocyclopentyl)-3-chloro-6-methoxyphenyl]acetamide
CID 117454668
3-(2,3-difluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117362174

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamido-6-chloro-3-methoxyphenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2-acetamido-6-chloro-3-methoxyphenyl)-2,2-dimethylpropanoic acid (CID 117482668) is 3-(2-acetamido-6-chloro-3-methoxyphenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2-acetamido-6-chloro-3-methoxyphenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2-acetamido-6-chloro-3-methoxyphenyl)-2,2-dimethylpropanoic acid is COc1ccc(Cl)c(CC(C)(C)C(=O)O)c1NC(C)=O.
What is the InChIKey of 3-(2-acetamido-6-chloro-3-methoxyphenyl)-2,2-dimethylpropanoic acid?
The InChIKey is UPUKMWSYNLGIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-8(17)16-12-9(7-14(2,3)13(18)19)10(15)5-6-11(12)20-4/h5-6H,7H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 3-(2-acetamido-6-chloro-3-methoxyphenyl)-2,2-dimethylpropanoic acid?
3-(2-acetamido-6-chloro-3-methoxyphenyl)-2,2-dimethylpropanoic acid has a molecular weight of 299.75 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamido-6-chloro-3-methoxyphenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117482668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).