3-(2-chloro-5-fluoro-3-methoxyphenyl)-3-cyclopropylpropanoic acid

C13H14ClFO3 — CID 117434403

IUPAC3-(2-chloro-5-fluoro-3-methoxyphenyl)-3-cyclopropylpropanoic acid
SMILESCOc1cc(F)cc(C(CC(=O)O)C2CC2)c1Cl
InChIInChI=1S/C13H14ClFO3/c1-18-11-5-8(15)4-10(13(11)14)9(6-12(16)17)7-2-3-7/h4-5,7,9H,2-3,6H2,1H3,(H,16,17)
InChIKeyAQRMFIQGQKYEFD-UHFFFAOYSA-N
MW272.70 g/mol
LogP3.46
Rot. Bonds5

About 3-(2-chloro-5-fluoro-3-methoxyphenyl)-3-cyclopropylpropanoic acid

3-(2-chloro-5-fluoro-3-methoxyphenyl)-3-cyclopropylpropanoic acid (PubChem CID 117434403) has the molecular formula C13H14ClFO3 and a molecular weight of 272.70 g/mol. Its IUPAC name is 3-(2-chloro-5-fluoro-3-methoxyphenyl)-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-(2-chloro-5-fluoro-3-methoxyphenyl)-3-cyclopropylpropanoic acid
PubChem CID117434403
Molecular FormulaC13H14ClFO3
Molecular Weight272.70 g/mol
Exact Mass272.06
IUPAC Name3-(2-chloro-5-fluoro-3-methoxyphenyl)-3-cyclopropylpropanoic acid
SMILESCOc1cc(F)cc(C(CC(=O)O)C2CC2)c1Cl
InChIInChI=1S/C13H14ClFO3/c1-18-11-5-8(15)4-10(13(11)14)9(6-12(16)17)7-2-3-7/h4-5,7,9H,2-3,6H2,1H3,(H,16,17)
InChIKeyAQRMFIQGQKYEFD-UHFFFAOYSA-N
XLogP3.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.70
LogP ≤ 53.46
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-cyclopropyl-3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)propanoic acid
CID 117457873
3-(4-chloro-2-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117389818
3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-3-cyclopropylpropanoic acid
CID 117484375
3-(5-chloro-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117429787
3-cyclopropyl-3-(4-fluoro-2-methoxy-5-methylphenyl)propanoic acid
CID 117383658
3-(5-chloro-4-methoxy-2-propan-2-ylphenyl)-3-cyclopropylpropanoic acid
CID 117478149
3-cyclopropyl-3-(2-hydroxy-4,5-dimethoxyphenyl)propanoic acid
CID 117419605
3-cyclopropyl-3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid
CID 117477676
5-(2-carboxy-1-cyclopropylethyl)-2,4-dimethoxybenzoic acid
CID 117474720
3-cyclopropyl-3-(3-fluoro-5-methoxyphenyl)propanoic acid
CID 117348798
3-cyclopropyl-3-(4-methoxy-2,3-dimethylphenyl)propanoic acid
CID 82296370

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-fluoro-3-methoxyphenyl)-3-cyclopropylpropanoic acid?
The IUPAC name of 3-(2-chloro-5-fluoro-3-methoxyphenyl)-3-cyclopropylpropanoic acid (CID 117434403) is 3-(2-chloro-5-fluoro-3-methoxyphenyl)-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-(2-chloro-5-fluoro-3-methoxyphenyl)-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-(2-chloro-5-fluoro-3-methoxyphenyl)-3-cyclopropylpropanoic acid is COc1cc(F)cc(C(CC(=O)O)C2CC2)c1Cl.
What is the InChIKey of 3-(2-chloro-5-fluoro-3-methoxyphenyl)-3-cyclopropylpropanoic acid?
The InChIKey is AQRMFIQGQKYEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO3/c1-18-11-5-8(15)4-10(13(11)14)9(6-12(16)17)7-2-3-7/h4-5,7,9H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 3-(2-chloro-5-fluoro-3-methoxyphenyl)-3-cyclopropylpropanoic acid?
3-(2-chloro-5-fluoro-3-methoxyphenyl)-3-cyclopropylpropanoic acid has a molecular weight of 272.70 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-fluoro-3-methoxyphenyl)-3-cyclopropylpropanoic acid is sourced from PubChem (CID 117434403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).