2-(2-chloro-4-methoxyphenyl)-3-methylbutanoic acid

C12H15ClO3 — CID 82293515

IUPAC2-(2-chloro-4-methoxyphenyl)-3-methylbutanoic acid
SMILESCOc1ccc(C(C(=O)O)C(C)C)c(Cl)c1
InChIInChI=1S/C12H15ClO3/c1-7(2)11(12(14)15)9-5-4-8(16-3)6-10(9)13/h4-7,11H,1-3H3,(H,14,15)
InChIKeyIVKWMFZMTYLTFV-UHFFFAOYSA-N
MW242.70 g/mol
LogP3.17
Rot. Bonds4

About 2-(2-chloro-4-methoxyphenyl)-3-methylbutanoic acid

2-(2-chloro-4-methoxyphenyl)-3-methylbutanoic acid (PubChem CID 82293515) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 2-(2-chloro-4-methoxyphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2-chloro-4-methoxyphenyl)-3-methylbutanoic acid
PubChem CID82293515
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name2-(2-chloro-4-methoxyphenyl)-3-methylbutanoic acid
SMILESCOc1ccc(C(C(=O)O)C(C)C)c(Cl)c1
InChIInChI=1S/C12H15ClO3/c1-7(2)11(12(14)15)9-5-4-8(16-3)6-10(9)13/h4-7,11H,1-3H3,(H,14,15)
InChIKeyIVKWMFZMTYLTFV-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-chloro-4-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170823843
2-chloro-1-(2-chloro-4-methoxyphenyl)propan-1-ol
CID 116863695
chloro-(2-chloro-4-methoxyphenyl)methanamine
CID 116947787
3-amino-3-(2-chloro-4-methoxyphenyl)-2-(methylamino)propanoic acid
CID 116946910
2-(2-chloro-4-methoxyphenyl)-2-cyclopentylacetic acid
CID 82487741
(2-chloro-4-methoxyphenyl)methanediamine
CID 116939187
(2S)-2-amino-2-(2-chloro-5-methoxyphenyl)acetic acid
CID 66512330
2-(2-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid
CID 82297509
ethyl 2-(2-chloro-4-methoxyphenyl)-2-(methylamino)acetate
CID 116961334
1-(2-chloro-4-methoxyphenyl)-2-methylsulfonylpropan-1-ol
CID 104521148
1-(1-bromo-2,2-difluoroethyl)-2-chloro-4-methoxybenzene
CID 103514539
2-(4-methoxy-2-propan-2-ylphenyl)acetic acid
CID 82054161

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methoxyphenyl)-3-methylbutanoic acid?
The IUPAC name of 2-(2-chloro-4-methoxyphenyl)-3-methylbutanoic acid (CID 82293515) is 2-(2-chloro-4-methoxyphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(2-chloro-4-methoxyphenyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(2-chloro-4-methoxyphenyl)-3-methylbutanoic acid is COc1ccc(C(C(=O)O)C(C)C)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-methoxyphenyl)-3-methylbutanoic acid?
The InChIKey is IVKWMFZMTYLTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-7(2)11(12(14)15)9-5-4-8(16-3)6-10(9)13/h4-7,11H,1-3H3,(H,14,15).
What are the key properties of 2-(2-chloro-4-methoxyphenyl)-3-methylbutanoic acid?
2-(2-chloro-4-methoxyphenyl)-3-methylbutanoic acid has a molecular weight of 242.70 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methoxyphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 82293515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).