2-[[3-(difluoromethoxy)-4-methoxyphenyl]-hydroxymethyl]butanoic acid

C13H16F2O5 — CID 62399237

IUPAC2-[[3-(difluoromethoxy)-4-methoxyphenyl]-hydroxymethyl]butanoic acid
SMILESCCC(C(=O)O)C(O)c1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C13H16F2O5/c1-3-8(12(17)18)11(16)7-4-5-9(19-2)10(6-7)20-13(14)15/h4-6,8,11,13,16H,3H2,1-2H3,(H,17,18)
InChIKeyODKSQFXKKZBYBU-UHFFFAOYSA-N
MW290.26 g/mol
LogP2.44
Rot. Bonds7

About 2-[[3-(difluoromethoxy)-4-methoxyphenyl]-hydroxymethyl]butanoic acid

2-[[3-(difluoromethoxy)-4-methoxyphenyl]-hydroxymethyl]butanoic acid (PubChem CID 62399237) has the molecular formula C13H16F2O5 and a molecular weight of 290.26 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)-4-methoxyphenyl]-hydroxymethyl]butanoic acid.

Molecular Properties

Compound Name2-[[3-(difluoromethoxy)-4-methoxyphenyl]-hydroxymethyl]butanoic acid
PubChem CID62399237
Molecular FormulaC13H16F2O5
Molecular Weight290.26 g/mol
Exact Mass290.10
IUPAC Name2-[[3-(difluoromethoxy)-4-methoxyphenyl]-hydroxymethyl]butanoic acid
SMILESCCC(C(=O)O)C(O)c1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C13H16F2O5/c1-3-8(12(17)18)11(16)7-4-5-9(19-2)10(6-7)20-13(14)15/h4-6,8,11,13,16H,3H2,1-2H3,(H,17,18)
InChIKeyODKSQFXKKZBYBU-UHFFFAOYSA-N
XLogP2.44
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(difluoromethoxy)-4-methoxyphenyl]-2,2-difluoroethanol
CID 80605336
2-acetamido-2-[3-(difluoromethoxy)-4-methoxyphenyl]acetic acid
CID 63702399
2-[acetyl(methyl)amino]-2-[3-(difluoromethoxy)-4-methoxyphenyl]acetic acid
CID 63701395
2-[[4-(difluoromethyl)phenyl]-hydroxymethyl]butanoic acid
CID 115525393
1-[3-(difluoromethoxy)-4-methoxyphenyl]-4,4,4-trifluorobutan-1-ol
CID 64564930
ethyl 2-[hydroxy-(4-methoxy-3-methylphenyl)methyl]butanoate
CID 62393496
methyl 3-[3,4-bis(difluoromethoxy)phenyl]-2,3-dihydroxypropanoate
CID 171865250
ethyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(methylamino)acetate
CID 60788246
3-(3-ethoxy-4-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170825210
(2S)-2-amino-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethanol
CID 66514880
2-(3,4-dimethoxyphenyl)-2-fluoroacetic acid
CID 53441736
1-[3-(difluoromethoxy)-4-methoxyphenyl]-2-propan-2-yloxyethanol
CID 79567663

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]-hydroxymethyl]butanoic acid?
The IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]-hydroxymethyl]butanoic acid (CID 62399237) is 2-[[3-(difluoromethoxy)-4-methoxyphenyl]-hydroxymethyl]butanoic acid.
What is the SMILES notation for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]-hydroxymethyl]butanoic acid?
The canonical SMILES for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]-hydroxymethyl]butanoic acid is CCC(C(=O)O)C(O)c1ccc(OC)c(OC(F)F)c1.
What is the InChIKey of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]-hydroxymethyl]butanoic acid?
The InChIKey is ODKSQFXKKZBYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O5/c1-3-8(12(17)18)11(16)7-4-5-9(19-2)10(6-7)20-13(14)15/h4-6,8,11,13,16H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]-hydroxymethyl]butanoic acid?
2-[[3-(difluoromethoxy)-4-methoxyphenyl]-hydroxymethyl]butanoic acid has a molecular weight of 290.26 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]-hydroxymethyl]butanoic acid is sourced from PubChem (CID 62399237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).