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

C14H19ClO3 — CID 117430052

IUPAC3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-2-methylpropanoic acid
SMILESCOc1c(CC(C)C(=O)O)cc(Cl)cc1C(C)C
InChIInChI=1S/C14H19ClO3/c1-8(2)12-7-11(15)6-10(13(12)18-4)5-9(3)14(16)17/h6-9H,5H2,1-4H3,(H,16,17)
InChIKeyYTWQMEDGIKXOND-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.74
Rot. Bonds5

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

3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-2-methylpropanoic acid (PubChem CID 117430052) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-2-methylpropanoic acid
PubChem CID117430052
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-2-methylpropanoic acid
SMILESCOc1c(CC(C)C(=O)O)cc(Cl)cc1C(C)C
InChIInChI=1S/C14H19ClO3/c1-8(2)12-7-11(15)6-10(13(12)18-4)5-9(3)14(16)17/h6-9H,5H2,1-4H3,(H,16,17)
InChIKeyYTWQMEDGIKXOND-UHFFFAOYSA-N
XLogP3.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propan-2-ol
CID 117358952
3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propanoic acid
CID 82265884
3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)-2-methylpropanoic acid
CID 117430045
methyl 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propanoate
CID 82552820
3-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid
CID 83899882
5-chloro-1-(3-chloropropyl)-2-methoxy-3-propan-2-ylbenzene
CID 83938688
5-chloro-2-methoxy-1-[(Z)-2-methylpent-3-enyl]-3-propan-2-ylbenzene
CID 83938771
3-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpropanoic acid
CID 117416062
methyl 2-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-2-hydroxyacetate
CID 117434568
5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-4-methylpentan-2-one
CID 83938850
3-(3-chloro-2-methoxyphenyl)-2-methylpropanoic acid
CID 82618683
3-(2,5-dimethoxy-3-methylphenyl)-2-methylpropanoic acid
CID 117349142

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-2-methylpropanoic acid (CID 117430052) is 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-2-methylpropanoic acid is COc1c(CC(C)C(=O)O)cc(Cl)cc1C(C)C.
What is the InChIKey of 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-2-methylpropanoic acid?
The InChIKey is YTWQMEDGIKXOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-8(2)12-7-11(15)6-10(13(12)18-4)5-9(3)14(16)17/h6-9H,5H2,1-4H3,(H,16,17).
What are the key properties of 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-2-methylpropanoic acid?
3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-2-methylpropanoic acid has a molecular weight of 270.76 g/mol, XLogP of 3.74, 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)-2-methylpropanoic acid is sourced from PubChem (CID 117430052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).