2-(5-chloro-2-methoxyphenyl)-4-methylpentanoic acid

C13H17ClO3 — CID 82089067

IUPAC2-(5-chloro-2-methoxyphenyl)-4-methylpentanoic acid
SMILESCOc1ccc(Cl)cc1C(CC(C)C)C(=O)O
InChIInChI=1S/C13H17ClO3/c1-8(2)6-11(13(15)16)10-7-9(14)4-5-12(10)17-3/h4-5,7-8,11H,6H2,1-3H3,(H,15,16)
InChIKeyIMBKLYDMSYOQDX-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.56
Rot. Bonds5

About 2-(5-chloro-2-methoxyphenyl)-4-methylpentanoic acid

2-(5-chloro-2-methoxyphenyl)-4-methylpentanoic acid (PubChem CID 82089067) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)-4-methylpentanoic acid
PubChem CID82089067
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name2-(5-chloro-2-methoxyphenyl)-4-methylpentanoic acid
SMILESCOc1ccc(Cl)cc1C(CC(C)C)C(=O)O
InChIInChI=1S/C13H17ClO3/c1-8(2)6-11(13(15)16)10-7-9(14)4-5-12(10)17-3/h4-5,7-8,11H,6H2,1-3H3,(H,15,16)
InChIKeyIMBKLYDMSYOQDX-UHFFFAOYSA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-chloro-2-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
CID 83950557
3-(5-chloro-2-methoxyphenyl)-5-methylhexanamide
CID 112509592
3-(4-tert-butylphenyl)-2-(5-chloro-2-methoxyphenyl)propanoic acid
CID 112721022
2-(2-methoxy-4-propan-2-ylphenyl)-4-methylpentanoic acid
CID 112519602
2-(4-methoxy-2,5-dimethylphenyl)-4-methylpentanoic acid
CID 82087442
2-(5-chloro-2-methoxyphenyl)-3-(3-ethoxyphenyl)propanoic acid
CID 83954789
2-(5-chloro-2-methoxyphenyl)-4-methylpentanenitrile
CID 82083990
2-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylacetic acid
CID 155933420
2-(2-chlorophenyl)-4-methylpentanoic acid
CID 79019167
(2R)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoic acid
CID 78975845
methyl 5-amino-5-(5-chloro-2-methoxyphenyl)-3-methylpentanoate
CID 113425500
3-(5-chloro-2-methoxyphenyl)-2-(4-propan-2-ylphenyl)propanoic acid
CID 82141717

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)-4-methylpentanoic acid?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)-4-methylpentanoic acid (CID 82089067) is 2-(5-chloro-2-methoxyphenyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)-4-methylpentanoic acid?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)-4-methylpentanoic acid is COc1ccc(Cl)cc1C(CC(C)C)C(=O)O.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)-4-methylpentanoic acid?
The InChIKey is IMBKLYDMSYOQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-8(2)6-11(13(15)16)10-7-9(14)4-5-12(10)17-3/h4-5,7-8,11H,6H2,1-3H3,(H,15,16).
What are the key properties of 2-(5-chloro-2-methoxyphenyl)-4-methylpentanoic acid?
2-(5-chloro-2-methoxyphenyl)-4-methylpentanoic acid has a molecular weight of 256.73 g/mol, XLogP of 3.56, 5 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)-4-methylpentanoic acid is sourced from PubChem (CID 82089067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).