4-(5-chloro-2-methoxyphenyl)-2,2-dimethylbutanoic acid

C13H17ClO3 — CID 82120597

IUPAC4-(5-chloro-2-methoxyphenyl)-2,2-dimethylbutanoic acid
SMILESCOc1ccc(Cl)cc1CCC(C)(C)C(=O)O
InChIInChI=1S/C13H17ClO3/c1-13(2,12(15)16)7-6-9-8-10(14)4-5-11(9)17-3/h4-5,8H,6-7H2,1-3H3,(H,15,16)
InChIKeyJELWGRLXGMHUBQ-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.39
Rot. Bonds5

About 4-(5-chloro-2-methoxyphenyl)-2,2-dimethylbutanoic acid

4-(5-chloro-2-methoxyphenyl)-2,2-dimethylbutanoic acid (PubChem CID 82120597) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 4-(5-chloro-2-methoxyphenyl)-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(5-chloro-2-methoxyphenyl)-2,2-dimethylbutanoic acid
PubChem CID82120597
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name4-(5-chloro-2-methoxyphenyl)-2,2-dimethylbutanoic acid
SMILESCOc1ccc(Cl)cc1CCC(C)(C)C(=O)O
InChIInChI=1S/C13H17ClO3/c1-13(2,12(15)16)7-6-9-8-10(14)4-5-11(9)17-3/h4-5,8H,6-7H2,1-3H3,(H,15,16)
InChIKeyJELWGRLXGMHUBQ-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-methoxy-5-methylphenyl)-2,2-dimethylbutanoic acid
CID 65298753
2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-2-methylpropanoic acid
CID 81229977
2-(5-chloro-2-methoxyphenyl)ethylcarbamic acid
CID 115171089
1-(5-chloro-2-methoxyphenyl)-3,3-dimethylpentan-2-one
CID 114968655
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212
4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid
CID 65298131
3-(5-chloro-2-methoxyanilino)-2,2-dimethylpropanoic acid
CID 79630107
2-[2-(5-chloro-2-methoxyphenyl)ethyl]-2,4-diphosphonopentanedioic acid
CID 21464966
3-(5-chloro-2-methoxyphenyl)-2-cyclopropyl-2-methylpropanoic acid
CID 83148269
1-(5-chloro-2-methoxyphenyl)-2-methylpentan-2-ol
CID 80557519
2-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]acetic acid
CID 112519079
3-[2-(5-chloro-2-methoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 139017041

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methoxyphenyl)-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(5-chloro-2-methoxyphenyl)-2,2-dimethylbutanoic acid (CID 82120597) is 4-(5-chloro-2-methoxyphenyl)-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(5-chloro-2-methoxyphenyl)-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(5-chloro-2-methoxyphenyl)-2,2-dimethylbutanoic acid is COc1ccc(Cl)cc1CCC(C)(C)C(=O)O.
What is the InChIKey of 4-(5-chloro-2-methoxyphenyl)-2,2-dimethylbutanoic acid?
The InChIKey is JELWGRLXGMHUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-13(2,12(15)16)7-6-9-8-10(14)4-5-11(9)17-3/h4-5,8H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 4-(5-chloro-2-methoxyphenyl)-2,2-dimethylbutanoic acid?
4-(5-chloro-2-methoxyphenyl)-2,2-dimethylbutanoic acid has a molecular weight of 256.73 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methoxyphenyl)-2,2-dimethylbutanoic acid is sourced from PubChem (CID 82120597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).