3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoic acid

C13H17ClO3 — CID 16772315

IUPAC3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoic acid
SMILESCc1cc(Cl)c(C(C)C)cc1OCCC(=O)O
InChIInChI=1S/C13H17ClO3/c1-8(2)10-7-12(9(3)6-11(10)14)17-5-4-13(15)16/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyWFMJBKGELNEEHK-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.63
Rot. Bonds5

About 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoic acid

3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoic acid (PubChem CID 16772315) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoic acid.

Molecular Properties

Compound Name3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoic acid
PubChem CID16772315
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoic acid
SMILESCc1cc(Cl)c(C(C)C)cc1OCCC(=O)O
InChIInChI=1S/C13H17ClO3/c1-8(2)10-7-12(9(3)6-11(10)14)17-5-4-13(15)16/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyWFMJBKGELNEEHK-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoate
CID 43351528
1-chloro-4-(2-methoxyethoxy)-5-methyl-2-propan-2-ylbenzene
CID 112812708
1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene
CID 43169722
1-(4-chloro-2-methyl-5-propan-2-ylphenoxy)pentan-2-one
CID 55221165
2-[1-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]cyclopropyl]acetic acid
CID 65498695
4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)butanenitrile
CID 43351983
5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-N'-hydroxypentanimidamide
CID 76905959
N-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-3-methylbutan-2-amine
CID 63517874
5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397508
5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid
CID 63416095
3-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]furan-2-carboxylic acid
CID 43351526
3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 16773331

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoic acid?
The IUPAC name of 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoic acid (CID 16772315) is 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoic acid.
What is the SMILES notation for 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoic acid?
The canonical SMILES for 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoic acid is Cc1cc(Cl)c(C(C)C)cc1OCCC(=O)O.
What is the InChIKey of 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoic acid?
The InChIKey is WFMJBKGELNEEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-8(2)10-7-12(9(3)6-11(10)14)17-5-4-13(15)16/h6-8H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoic acid?
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoic acid has a molecular weight of 256.73 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoic acid is sourced from PubChem (CID 16772315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).