2-[1-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)cyclopropyl]acetic acid

C13H14ClFO4 — CID 117466386

IUPAC2-[1-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)cyclopropyl]acetic acid
SMILESCOc1c(Cl)cc(C2(CC(=O)O)CC2)c(OC)c1F
InChIInChI=1S/C13H14ClFO4/c1-18-11-7(13(3-4-13)6-9(16)17)5-8(14)12(19-2)10(11)15/h5H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyGFZBSPJDSNGJRK-UHFFFAOYSA-N
MW288.70 g/mol
LogP3.00
Rot. Bonds5

About 2-[1-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)cyclopropyl]acetic acid

2-[1-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)cyclopropyl]acetic acid (PubChem CID 117466386) has the molecular formula C13H14ClFO4 and a molecular weight of 288.70 g/mol. Its IUPAC name is 2-[1-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)cyclopropyl]acetic acid
PubChem CID117466386
Molecular FormulaC13H14ClFO4
Molecular Weight288.70 g/mol
Exact Mass288.06
IUPAC Name2-[1-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)cyclopropyl]acetic acid
SMILESCOc1c(Cl)cc(C2(CC(=O)O)CC2)c(OC)c1F
InChIInChI=1S/C13H14ClFO4/c1-18-11-7(13(3-4-13)6-9(16)17)5-8(14)12(19-2)10(11)15/h5H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyGFZBSPJDSNGJRK-UHFFFAOYSA-N
XLogP3.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.70
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6-Chloro-4-hydroxy-7-methoxy-2-methyl-chroman-4-yl)-acetic acid
CID 13850066
2-(2-Chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)acetic acid
CID 18444730
2-(2-Chloro-6-fluoro-3,5-dimethoxyphenyl)acetic acid
CID 18444742
3-Chloro-2-fluoro-6-hydroxy-4-methoxybenzoic acid
CID 84787641
3-Chloro-2-fluoro-4,6-dimethoxybenzoic acid
CID 84797147
Methyl 5-chloro-3-fluoro-4-hydroxy-2-methoxybenzoate
CID 131584752
(1R,2R)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methoxyphenyl]-1-methylcyclopropane-1-carboxylic acid
CID 143583653
Methyl 2-(3-chloro-2-fluoro-4-hydroxy-6-methoxyphenyl)acetate
CID 175794165
5-Chloro-2,4-dimethoxybenzoic acid
CID 314349
3-(5-Chloro-4-fluoro-2-methoxyphenyl)butanoic acid
CID 84045416
3-(3-Chloro-5-fluoro-4-methoxyphenyl)butanoic acid
CID 84045418
3-(3-Chloro-6-fluoro-2-methoxyphenyl)propanoic acid
CID 84057592

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)cyclopropyl]acetic acid (CID 117466386) is 2-[1-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)cyclopropyl]acetic acid is COc1c(Cl)cc(C2(CC(=O)O)CC2)c(OC)c1F.
What is the InChIKey of 2-[1-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)cyclopropyl]acetic acid?
The InChIKey is GFZBSPJDSNGJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO4/c1-18-11-7(13(3-4-13)6-9(16)17)5-8(14)12(19-2)10(11)15/h5H,3-4,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)cyclopropyl]acetic acid?
2-[1-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)cyclopropyl]acetic acid has a molecular weight of 288.70 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)cyclopropyl]acetic acid is sourced from PubChem (CID 117466386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).