2-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]-2-hydroxyacetic acid

C12H15FO5 — CID 117398867

IUPAC2-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]-2-hydroxyacetic acid
SMILESCOc1cc(C(O)C(=O)O)c(OC)cc1C(C)F
InChIInChI=1S/C12H15FO5/c1-6(13)7-4-10(18-3)8(5-9(7)17-2)11(14)12(15)16/h4-6,11,14H,1-3H3,(H,15,16)
InChIKeyFWZWPTCQSZEBHB-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.85
Rot. Bonds5

About 2-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]-2-hydroxyacetic acid

2-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]-2-hydroxyacetic acid (PubChem CID 117398867) has the molecular formula C12H15FO5 and a molecular weight of 258.24 g/mol. Its IUPAC name is 2-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]-2-hydroxyacetic acid
PubChem CID117398867
Molecular FormulaC12H15FO5
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Name2-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]-2-hydroxyacetic acid
SMILESCOc1cc(C(O)C(=O)O)c(OC)cc1C(C)F
InChIInChI=1S/C12H15FO5/c1-6(13)7-4-10(18-3)8(5-9(7)17-2)11(14)12(15)16/h4-6,11,14H,1-3H3,(H,15,16)
InChIKeyFWZWPTCQSZEBHB-UHFFFAOYSA-N
XLogP1.85
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(difluoromethyl)-2,5-dimethoxyphenyl]-2-hydroxyacetic acid
CID 117409616
2-(2,5-dimethoxy-4-methylphenyl)-2-hydroxyacetic acid
CID 23558595
2-(2,5-dimethoxy-4-propan-2-yloxyphenyl)-2-hydroxyacetic acid
CID 117428822
ethyl 2-[5-(1-fluoroethyl)-2,4-dimethoxyphenyl]-2-hydroxyacetate
CID 117461694
2-(2,4-difluoro-5-methoxyphenyl)-2-hydroxyacetic acid
CID 117310492
2-[2-(fluoromethyl)-4,5-dimethoxyphenyl]-2-hydroxyacetic acid
CID 117361958
3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-methylpropanoic acid
CID 117428925
(1R)-1-hydroxy-1-(2,4,5-trimethoxyphenyl)propan-2-one
CID 46848158
2-(1-fluoroethyl)-4,5-dimethoxyphenol
CID 84669374
2-[5-(2-chloropropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid
CID 135740936
2-(5-bromo-2-methoxy-4-nitrophenyl)-2-hydroxyacetic acid
CID 171008066
2-(5-ethyl-2,3-dimethoxyphenyl)-2-hydroxyacetic acid
CID 117352962

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]-2-hydroxyacetic acid (CID 117398867) is 2-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]-2-hydroxyacetic acid is COc1cc(C(O)C(=O)O)c(OC)cc1C(C)F.
What is the InChIKey of 2-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]-2-hydroxyacetic acid?
The InChIKey is FWZWPTCQSZEBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO5/c1-6(13)7-4-10(18-3)8(5-9(7)17-2)11(14)12(15)16/h4-6,11,14H,1-3H3,(H,15,16).
What are the key properties of 2-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]-2-hydroxyacetic acid?
2-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]-2-hydroxyacetic acid has a molecular weight of 258.24 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 117398867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).