4-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutanoic acid

C13H17ClO3 — CID 116926918

IUPAC4-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutanoic acid
SMILESCOc1c(C)cc(Cl)cc1CCC(C)C(=O)O
InChIInChI=1S/C13H17ClO3/c1-8(13(15)16)4-5-10-7-11(14)6-9(2)12(10)17-3/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyDQSSZXBGPYUBEZ-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.31
Rot. Bonds5

About 4-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutanoic acid

4-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutanoic acid (PubChem CID 116926918) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 4-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutanoic acid
PubChem CID116926918
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name4-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutanoic acid
SMILESCOc1c(C)cc(Cl)cc1CCC(C)C(=O)O
InChIInChI=1S/C13H17ClO3/c1-8(13(15)16)4-5-10-7-11(14)6-9(2)12(10)17-3/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyDQSSZXBGPYUBEZ-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(5-chloro-2-methoxy-3-methylphenyl)pentan-2-amine
CID 116925047
methyl N-[2-(5-chloro-2-methoxy-3-methylphenyl)ethyl]carbamate
CID 110789555
2-(5-chloro-2-methoxy-3-methylphenyl)ethylurea
CID 115168519
(E)-4-(5-chloro-2-methoxy-3-methylphenyl)but-2-enoic acid
CID 116866029
1-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propan-2-one
CID 115235019
2-amino-N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-N-methylacetamide
CID 115151633
N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-N-methylcarbamoyl bromide
CID 115193766
(5-chloro-2-methoxy-3-methylphenyl)methyl-methylcarbamothioic S-acid
CID 115170136
3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-2-methylpropanoic acid
CID 117430052
3-(2,5-dimethoxy-3-methylphenyl)-2-methylpropanoic acid
CID 117349142
3-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-methylpropanoic acid
CID 115219557
3-(5-chloro-2-methoxy-3-methylphenyl)propanenitrile
CID 82470720

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutanoic acid?
The IUPAC name of 4-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutanoic acid (CID 116926918) is 4-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutanoic acid.
What is the SMILES notation for 4-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutanoic acid?
The canonical SMILES for 4-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutanoic acid is COc1c(C)cc(Cl)cc1CCC(C)C(=O)O.
What is the InChIKey of 4-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutanoic acid?
The InChIKey is DQSSZXBGPYUBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-8(13(15)16)4-5-10-7-11(14)6-9(2)12(10)17-3/h6-8H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 4-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutanoic acid?
4-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutanoic acid has a molecular weight of 256.73 g/mol, XLogP of 3.31, 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-methoxy-3-methylphenyl)-2-methylbutanoic acid is sourced from PubChem (CID 116926918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).