3-(5-chloro-4-methoxy-2-propan-2-ylphenyl)-3-cyclopropylpropanoic acid

C16H21ClO3 — CID 117478149

IUPAC3-(5-chloro-4-methoxy-2-propan-2-ylphenyl)-3-cyclopropylpropanoic acid
SMILESCOc1cc(C(C)C)c(C(CC(=O)O)C2CC2)cc1Cl
InChIInChI=1S/C16H21ClO3/c1-9(2)11-7-15(20-3)14(17)6-13(11)12(8-16(18)19)10-4-5-10/h6-7,9-10,12H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyJSKULHXBMREHMU-UHFFFAOYSA-N
MW296.79 g/mol
LogP4.44
Rot. Bonds6

About 3-(5-chloro-4-methoxy-2-propan-2-ylphenyl)-3-cyclopropylpropanoic acid

3-(5-chloro-4-methoxy-2-propan-2-ylphenyl)-3-cyclopropylpropanoic acid (PubChem CID 117478149) has the molecular formula C16H21ClO3 and a molecular weight of 296.79 g/mol. Its IUPAC name is 3-(5-chloro-4-methoxy-2-propan-2-ylphenyl)-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-(5-chloro-4-methoxy-2-propan-2-ylphenyl)-3-cyclopropylpropanoic acid
PubChem CID117478149
Molecular FormulaC16H21ClO3
Molecular Weight296.79 g/mol
Exact Mass296.12
IUPAC Name3-(5-chloro-4-methoxy-2-propan-2-ylphenyl)-3-cyclopropylpropanoic acid
SMILESCOc1cc(C(C)C)c(C(CC(=O)O)C2CC2)cc1Cl
InChIInChI=1S/C16H21ClO3/c1-9(2)11-7-15(20-3)14(17)6-13(11)12(8-16(18)19)10-4-5-10/h6-7,9-10,12H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyJSKULHXBMREHMU-UHFFFAOYSA-N
XLogP4.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.79
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclopropyl-3-(2,5-dimethoxy-4-propan-2-ylphenyl)propanoic acid
CID 117472178
3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-3-cyclopropylpropanoic acid
CID 117484375
3-cyclopropyl-3-(2-hydroxy-4,5-dimethoxyphenyl)propanoic acid
CID 117419605
3-(5-chloro-3,4-dimethoxy-2-methylphenyl)-3-cyclopropylpropanoic acid
CID 117481176
3-(4-chloro-2-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117389818
3-(5-chloro-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117429787
3-cyclopropyl-3-(3-methoxy-4-propan-2-ylphenyl)propanoic acid
CID 117410585
3-(2-chloro-5-fluoro-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117434403
3-cyclopropyl-3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid
CID 117477676
5-(2-carboxy-1-cyclopropylethyl)-2,4-dimethoxybenzoic acid
CID 117474720
3-(2,5-dichloro-4-methoxyphenyl)butanoic acid
CID 82303091
3-cyclopropyl-3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid
CID 117446254

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-4-methoxy-2-propan-2-ylphenyl)-3-cyclopropylpropanoic acid?
The IUPAC name of 3-(5-chloro-4-methoxy-2-propan-2-ylphenyl)-3-cyclopropylpropanoic acid (CID 117478149) is 3-(5-chloro-4-methoxy-2-propan-2-ylphenyl)-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-(5-chloro-4-methoxy-2-propan-2-ylphenyl)-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-(5-chloro-4-methoxy-2-propan-2-ylphenyl)-3-cyclopropylpropanoic acid is COc1cc(C(C)C)c(C(CC(=O)O)C2CC2)cc1Cl.
What is the InChIKey of 3-(5-chloro-4-methoxy-2-propan-2-ylphenyl)-3-cyclopropylpropanoic acid?
The InChIKey is JSKULHXBMREHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO3/c1-9(2)11-7-15(20-3)14(17)6-13(11)12(8-16(18)19)10-4-5-10/h6-7,9-10,12H,4-5,8H2,1-3H3,(H,18,19).
What are the key properties of 3-(5-chloro-4-methoxy-2-propan-2-ylphenyl)-3-cyclopropylpropanoic acid?
3-(5-chloro-4-methoxy-2-propan-2-ylphenyl)-3-cyclopropylpropanoic acid has a molecular weight of 296.79 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-4-methoxy-2-propan-2-ylphenyl)-3-cyclopropylpropanoic acid is sourced from PubChem (CID 117478149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).