3-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)propanoic acid

C10H10F2O4 — CID 117335780

IUPAC3-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)propanoic acid
SMILESCOc1cc(CCC(=O)O)c(F)c(O)c1F
InChIInChI=1S/C10H10F2O4/c1-16-6-4-5(2-3-7(13)14)8(11)10(15)9(6)12/h4,15H,2-3H2,1H3,(H,13,14)
InChIKeyAGPAAWDYNZWWTR-UHFFFAOYSA-N
MW232.18 g/mol
LogP1.70
Rot. Bonds4

About 3-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)propanoic acid

3-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)propanoic acid (PubChem CID 117335780) has the molecular formula C10H10F2O4 and a molecular weight of 232.18 g/mol. Its IUPAC name is 3-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)propanoic acid
PubChem CID117335780
Molecular FormulaC10H10F2O4
Molecular Weight232.18 g/mol
Exact Mass232.05
IUPAC Name3-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)propanoic acid
SMILESCOc1cc(CCC(=O)O)c(F)c(O)c1F
InChIInChI=1S/C10H10F2O4/c1-16-6-4-5(2-3-7(13)14)8(11)10(15)9(6)12/h4,15H,2-3H2,1H3,(H,13,14)
InChIKeyAGPAAWDYNZWWTR-UHFFFAOYSA-N
XLogP1.70
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.18
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-fluoro-3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid
CID 117328457
2,6-difluoro-3-methoxy-5-[2-(methylamino)ethyl]phenol
CID 117309032
3-(4-fluoro-5-hydroxy-2-methoxyphenyl)propanoic acid
CID 117304993
3-(5-bromo-2,4-difluoro-3-methoxyphenyl)propanoic acid
CID 117475612
3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 84706671
2-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)acetonitrile
CID 117288174
3-(5-chloro-2,3-difluoro-4-methoxyphenyl)propanoic acid
CID 117379989
3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propanoic acid
CID 117393988
3-(2-hydroxy-3,4-dimethoxyphenyl)propanoic acid
CID 117325047
3-(5-cyano-2-hydroxy-4-methoxyphenyl)propanoic acid
CID 117315274
3-(3-fluoro-2-hydroxy-5,6-dimethoxyphenyl)propanoic acid
CID 117361952
methyl 3-(2-hydroxy-4,5-dimethoxyphenyl)propanoate
CID 12862928

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)propanoic acid?
The IUPAC name of 3-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)propanoic acid (CID 117335780) is 3-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)propanoic acid is COc1cc(CCC(=O)O)c(F)c(O)c1F.
What is the InChIKey of 3-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)propanoic acid?
The InChIKey is AGPAAWDYNZWWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O4/c1-16-6-4-5(2-3-7(13)14)8(11)10(15)9(6)12/h4,15H,2-3H2,1H3,(H,13,14).
What are the key properties of 3-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)propanoic acid?
3-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)propanoic acid has a molecular weight of 232.18 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)propanoic acid is sourced from PubChem (CID 117335780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).