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

C14H19ClO3 — CID 117430045

IUPAC3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)-2-methylpropanoic acid
SMILESCOc1cc(Cl)cc(CC(C)C(=O)O)c1C(C)C
InChIInChI=1S/C14H19ClO3/c1-8(2)13-10(5-9(3)14(16)17)6-11(15)7-12(13)18-4/h6-9H,5H2,1-4H3,(H,16,17)
InChIKeyBTYWKLOPQZTFOV-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.74
Rot. Bonds5

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

3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)-2-methylpropanoic acid (PubChem CID 117430045) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)-2-methylpropanoic acid
PubChem CID117430045
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)-2-methylpropanoic acid
SMILESCOc1cc(Cl)cc(CC(C)C(=O)O)c1C(C)C
InChIInChI=1S/C14H19ClO3/c1-8(2)13-10(5-9(3)14(16)17)6-11(15)7-12(13)18-4/h6-9H,5H2,1-4H3,(H,16,17)
InChIKeyBTYWKLOPQZTFOV-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

3-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid
CID 83899882
3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid
CID 117395312
3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-2-methylpropanoic acid
CID 117430052
(5-chloro-3-methoxy-2-propan-2-ylphenyl)methanamine
CID 84680067
3-(2-chloro-3-methoxy-5-propan-2-ylphenyl)-2-methylpropanoic acid
CID 117430043
3-(2-ethyl-4,5-dimethoxyphenyl)-2-methylpropanoic acid
CID 117384067
3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-methylpropanoic acid
CID 117428925
3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-2-methylpropanoic acid
CID 117462501
3-(2-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 82611587
3-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)-2-methylpropanoic acid
CID 117384048
2-amino-1-(5-chloro-3-methoxy-2-propan-2-ylphenyl)ethanone
CID 84702895
3-amino-3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid
CID 117432171

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)-2-methylpropanoic acid (CID 117430045) is 3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)-2-methylpropanoic acid is COc1cc(Cl)cc(CC(C)C(=O)O)c1C(C)C.
What is the InChIKey of 3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)-2-methylpropanoic acid?
The InChIKey is BTYWKLOPQZTFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-8(2)13-10(5-9(3)14(16)17)6-11(15)7-12(13)18-4/h6-9H,5H2,1-4H3,(H,16,17).
What are the key properties of 3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)-2-methylpropanoic acid?
3-(5-chloro-3-methoxy-2-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-3-methoxy-2-propan-2-ylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 117430045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).