3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propanoic acid

C13H17ClO3 — CID 82265884

IUPAC3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propanoic acid
SMILESCOc1c(CCC(=O)O)cc(Cl)cc1C(C)C
InChIInChI=1S/C13H17ClO3/c1-8(2)11-7-10(14)6-9(13(11)17-3)4-5-12(15)16/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyOPCNHQRDCGXJKT-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.49
Rot. Bonds5

About 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propanoic acid

3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propanoic acid (PubChem CID 82265884) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propanoic acid
PubChem CID82265884
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propanoic acid
SMILESCOc1c(CCC(=O)O)cc(Cl)cc1C(C)C
InChIInChI=1S/C13H17ClO3/c1-8(2)11-7-10(14)6-9(13(11)17-3)4-5-12(15)16/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyOPCNHQRDCGXJKT-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propanoate
CID 82552820
3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid
CID 117363654
3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-2-methylpropanoic acid
CID 117430052
5-chloro-1-(3-chloropropyl)-2-methoxy-3-propan-2-ylbenzene
CID 83938688
3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid
CID 117395312
1-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propan-2-ol
CID 117358952
1-[2-(5-chloro-2-methoxy-3-propan-2-ylphenyl)ethyl]piperazine
CID 82265920
3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propyl thiocyanate
CID 112719246
5-chloro-2-methoxy-3-propan-2-ylphenol
CID 82265898
methyl 2-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-2-hydroxyacetate
CID 117434568
5-chloro-2-methoxy-1-[(Z)-2-methylpent-3-enyl]-3-propan-2-ylbenzene
CID 83938771
3-(3,5-dichloro-2-propoxyphenyl)propanoic acid
CID 82267091

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propanoic acid?
The IUPAC name of 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propanoic acid (CID 82265884) is 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propanoic acid is COc1c(CCC(=O)O)cc(Cl)cc1C(C)C.
What is the InChIKey of 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propanoic acid?
The InChIKey is OPCNHQRDCGXJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-8(2)11-7-10(14)6-9(13(11)17-3)4-5-12(15)16/h6-8H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propanoic acid?
3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propanoic acid has a molecular weight of 256.73 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 82265884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).