[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenyl]methylphosphonic acid

C20H16Cl2FO5P — CID 15941854

IUPAC[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenyl]methylphosphonic acid
SMILESO=P(O)(O)Cc1cc(Cl)c(Oc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C20H16Cl2FO5P/c21-17-8-13(11-29(25,26)27)9-18(22)20(17)28-16-5-6-19(24)14(10-16)7-12-1-3-15(23)4-2-12/h1-6,8-10,24H,7,11H2,(H2,25,26,27)
InChIKeyVCGJDUDSCZSWNC-UHFFFAOYSA-N
MW457.22 g/mol
LogP5.90
Rot. Bonds6

About [3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenyl]methylphosphonic acid

[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenyl]methylphosphonic acid (PubChem CID 15941854) has the molecular formula C20H16Cl2FO5P and a molecular weight of 457.22 g/mol. Its IUPAC name is [3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenyl]methylphosphonic acid
PubChem CID15941854
Molecular FormulaC20H16Cl2FO5P
Molecular Weight457.22 g/mol
Exact Mass456.01
IUPAC Name[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenyl]methylphosphonic acid
SMILESO=P(O)(O)Cc1cc(Cl)c(Oc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C20H16Cl2FO5P/c21-17-8-13(11-29(25,26)27)9-18(22)20(17)28-16-5-6-19(24)14(10-16)7-12-1-3-15(23)4-2-12/h1-6,8-10,24H,7,11H2,(H2,25,26,27)
InChIKeyVCGJDUDSCZSWNC-UHFFFAOYSA-N
XLogP5.90
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.22
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenyl]methylphosphonic acid?
The IUPAC name of [3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenyl]methylphosphonic acid (CID 15941854) is [3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenyl]methylphosphonic acid.
What is the SMILES notation for [3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenyl]methylphosphonic acid?
The canonical SMILES for [3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenyl]methylphosphonic acid is O=P(O)(O)Cc1cc(Cl)c(Oc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1.
What is the InChIKey of [3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenyl]methylphosphonic acid?
The InChIKey is VCGJDUDSCZSWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2FO5P/c21-17-8-13(11-29(25,26)27)9-18(22)20(17)28-16-5-6-19(24)14(10-16)7-12-1-3-15(23)4-2-12/h1-6,8-10,24H,7,11H2,(H2,25,26,27).
What are the key properties of [3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenyl]methylphosphonic acid?
[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenyl]methylphosphonic acid has a molecular weight of 457.22 g/mol, XLogP of 5.90, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenyl]methylphosphonic acid is sourced from PubChem (CID 15941854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).