4-[3-(3,5-difluorophenoxy)phenyl]butylphosphonic acid

C16H17F2O4P — CID 142697586

IUPAC4-[3-(3,5-difluorophenoxy)phenyl]butylphosphonic acid
SMILESO=P(O)(O)CCCCc1cccc(Oc2cc(F)cc(F)c2)c1
InChIInChI=1S/C16H17F2O4P/c17-13-9-14(18)11-16(10-13)22-15-6-3-5-12(8-15)4-1-2-7-23(19,20)21/h3,5-6,8-11H,1-2,4,7H2,(H2,19,20,21)
InChIKeyHENHAHHGAASURB-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.26
Rot. Bonds7

About 4-[3-(3,5-difluorophenoxy)phenyl]butylphosphonic acid

4-[3-(3,5-difluorophenoxy)phenyl]butylphosphonic acid (PubChem CID 142697586) has the molecular formula C16H17F2O4P and a molecular weight of 342.28 g/mol. Its IUPAC name is 4-[3-(3,5-difluorophenoxy)phenyl]butylphosphonic acid.

Molecular Properties

Compound Name4-[3-(3,5-difluorophenoxy)phenyl]butylphosphonic acid
PubChem CID142697586
Molecular FormulaC16H17F2O4P
Molecular Weight342.28 g/mol
Exact Mass342.08
IUPAC Name4-[3-(3,5-difluorophenoxy)phenyl]butylphosphonic acid
SMILESO=P(O)(O)CCCCc1cccc(Oc2cc(F)cc(F)c2)c1
InChIInChI=1S/C16H17F2O4P/c17-13-9-14(18)11-16(10-13)22-15-6-3-5-12(8-15)4-1-2-7-23(19,20)21/h3,5-6,8-11H,1-2,4,7H2,(H2,19,20,21)
InChIKeyHENHAHHGAASURB-UHFFFAOYSA-N
XLogP4.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-4-[3-(6-phenylhexyl)phenoxy]benzene
CID 58531395
(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
CID 24748047
1-[3-(3,5-difluorophenoxy)phenyl]propan-2-amine
CID 63943526
1-[3-(3-ethylphenoxy)-5-fluorophenyl]-N-methylmethanamine
CID 106531179
[3-(3-fluorophenoxy)phenyl]methanol
CID 13255235
6-(3-phenoxyphenyl)hexan-1-ol
CID 70473652
1-phenoxy-3-(3-phenylpropyl)benzene
CID 173282204
dipotassium;hydride;[2-oxo-2-[3-(3-phenoxyphenyl)propylamino]ethyl]phosphonic acid
CID 173007799
4-[[3-(3,5-difluorophenoxy)phenyl]methyl]piperazine-1-carboxylic acid
CID 142760368
2-[3-[3-(aminomethyl)-5-fluorophenoxy]phenyl]acetic acid
CID 140512656
potassium 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate
CID 24783691
2-(3-aminophenyl)ethylphosphonic acid
CID 162391704

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-difluorophenoxy)phenyl]butylphosphonic acid?
The IUPAC name of 4-[3-(3,5-difluorophenoxy)phenyl]butylphosphonic acid (CID 142697586) is 4-[3-(3,5-difluorophenoxy)phenyl]butylphosphonic acid.
What is the SMILES notation for 4-[3-(3,5-difluorophenoxy)phenyl]butylphosphonic acid?
The canonical SMILES for 4-[3-(3,5-difluorophenoxy)phenyl]butylphosphonic acid is O=P(O)(O)CCCCc1cccc(Oc2cc(F)cc(F)c2)c1.
What is the InChIKey of 4-[3-(3,5-difluorophenoxy)phenyl]butylphosphonic acid?
The InChIKey is HENHAHHGAASURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2O4P/c17-13-9-14(18)11-16(10-13)22-15-6-3-5-12(8-15)4-1-2-7-23(19,20)21/h3,5-6,8-11H,1-2,4,7H2,(H2,19,20,21).
What are the key properties of 4-[3-(3,5-difluorophenoxy)phenyl]butylphosphonic acid?
4-[3-(3,5-difluorophenoxy)phenyl]butylphosphonic acid has a molecular weight of 342.28 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-difluorophenoxy)phenyl]butylphosphonic acid is sourced from PubChem (CID 142697586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).