2-(5-chloro-2-methoxyphenyl)-2-methylbutanoic acid

C12H15ClO3 — CID 83843382

IUPAC2-(5-chloro-2-methoxyphenyl)-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)c1cc(Cl)ccc1OC
InChIInChI=1S/C12H15ClO3/c1-4-12(2,11(14)15)9-7-8(13)5-6-10(9)16-3/h5-7H,4H2,1-3H3,(H,14,15)
InChIKeyDDIFRQGIBSKHDS-UHFFFAOYSA-N
MW242.70 g/mol
LogP3.10
Rot. Bonds4

About 2-(5-chloro-2-methoxyphenyl)-2-methylbutanoic acid

2-(5-chloro-2-methoxyphenyl)-2-methylbutanoic acid (PubChem CID 83843382) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)-2-methylbutanoic acid
PubChem CID83843382
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name2-(5-chloro-2-methoxyphenyl)-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)c1cc(Cl)ccc1OC
InChIInChI=1S/C12H15ClO3/c1-4-12(2,11(14)15)9-7-8(13)5-6-10(9)16-3/h5-7H,4H2,1-3H3,(H,14,15)
InChIKeyDDIFRQGIBSKHDS-UHFFFAOYSA-N
XLogP3.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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2-(5-chloro-2-methoxyphenyl)propane-2-thiol
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1-(5-chloro-2-methoxyphenyl)-3,3-dimethylpentan-2-one
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1-(5-chloro-2-methoxyphenyl)-1-phenylpropan-1-amine
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2-(5-chloro-2-methoxyphenyl)-N,2-dimethylpropanehydrazide
CID 116845891
3-(5-chloro-2-methoxyanilino)-2,2-dimethylpropanoic acid
CID 79630107
4-(5-chloro-2-methoxyphenyl)-2,2-dimethylbutanoic acid
CID 82120597
2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-2-methylpropanoic acid
CID 81229977
4-(5-chloro-2-methoxyphenyl)heptan-4-amine
CID 54886842
1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-one
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1-(4-chloro-2-methoxyphenyl)propan-1-one
CID 19901195

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)-2-methylbutanoic acid?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)-2-methylbutanoic acid (CID 83843382) is 2-(5-chloro-2-methoxyphenyl)-2-methylbutanoic acid.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)-2-methylbutanoic acid?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)-2-methylbutanoic acid is CCC(C)(C(=O)O)c1cc(Cl)ccc1OC.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)-2-methylbutanoic acid?
The InChIKey is DDIFRQGIBSKHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-4-12(2,11(14)15)9-7-8(13)5-6-10(9)16-3/h5-7H,4H2,1-3H3,(H,14,15).
What are the key properties of 2-(5-chloro-2-methoxyphenyl)-2-methylbutanoic acid?
2-(5-chloro-2-methoxyphenyl)-2-methylbutanoic acid has a molecular weight of 242.70 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)-2-methylbutanoic acid is sourced from PubChem (CID 83843382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).