2-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetic acid

C9H8ClFO5 — CID 117379954

IUPAC2-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetic acid
SMILESCOc1c(O)c(C(O)C(=O)O)cc(Cl)c1F
InChIInChI=1S/C9H8ClFO5/c1-16-8-5(11)4(10)2-3(6(8)12)7(13)9(14)15/h2,7,12-13H,1H3,(H,14,15)
InChIKeyITPBJKOQHSQSIZ-UHFFFAOYSA-N
MW250.61 g/mol
LogP1.31
Rot. Bonds3

About 2-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetic acid

2-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetic acid (PubChem CID 117379954) has the molecular formula C9H8ClFO5 and a molecular weight of 250.61 g/mol. Its IUPAC name is 2-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetic acid
PubChem CID117379954
Molecular FormulaC9H8ClFO5
Molecular Weight250.61 g/mol
Exact Mass250.00
IUPAC Name2-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetic acid
SMILESCOc1c(O)c(C(O)C(=O)O)cc(Cl)c1F
InChIInChI=1S/C9H8ClFO5/c1-16-8-5(11)4(10)2-3(6(8)12)7(13)9(14)15/h2,7,12-13H,1H3,(H,14,15)
InChIKeyITPBJKOQHSQSIZ-UHFFFAOYSA-N
XLogP1.31
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.61
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-bromo-4-fluoro-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetic acid
CID 117475568
2-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-hydroxyacetic acid
CID 117384544
2-(5-chloro-3-fluoro-2-methoxyphenyl)-2-hydroxyacetic acid
CID 117341280
5-chloro-4-fluoro-3-methoxybenzene-1,2-diol
CID 84664376
2-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-hydroxyacetic acid
CID 117314960
2-(3-chloro-4-fluoro-2-methoxyphenyl)-2-hydroxyacetic acid
CID 117341279
3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 84706671
4-amino-4-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)butanoic acid
CID 117471133
6-bromo-4-chloro-3-fluoro-2-methoxyphenol
CID 84708614
2-(3,4-difluoro-2-methoxyphenyl)-2-hydroxyacetic acid
CID 117310475
2-hydroxy-2-(2-hydroxy-3,4-dimethoxyphenyl)acetic acid
CID 117328303
2-amino-2-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)acetic acid
CID 117413952

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetic acid?
The IUPAC name of 2-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetic acid (CID 117379954) is 2-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetic acid is COc1c(O)c(C(O)C(=O)O)cc(Cl)c1F.
What is the InChIKey of 2-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetic acid?
The InChIKey is ITPBJKOQHSQSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO5/c1-16-8-5(11)4(10)2-3(6(8)12)7(13)9(14)15/h2,7,12-13H,1H3,(H,14,15).
What are the key properties of 2-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetic acid?
2-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetic acid has a molecular weight of 250.61 g/mol, XLogP of 1.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetic acid is sourced from PubChem (CID 117379954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).