[4-[3-(4-fluorophenyl)propyl]phenyl] phenyl hydrogen phosphate

C21H20FO4P — CID 21402062

IUPAC[4-[3-(4-fluorophenyl)propyl]phenyl] phenyl hydrogen phosphate
SMILESO=P(O)(Oc1ccccc1)Oc1ccc(CCCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H20FO4P/c22-19-13-9-17(10-14-19)5-4-6-18-11-15-21(16-12-18)26-27(23,24)25-20-7-2-1-3-8-20/h1-3,7-16H,4-6H2,(H,23,24)
InChIKeyINKCDJGUUQNZRE-UHFFFAOYSA-N
MW386.36 g/mol
LogP5.56
Rot. Bonds8

About [4-[3-(4-fluorophenyl)propyl]phenyl] phenyl hydrogen phosphate

[4-[3-(4-fluorophenyl)propyl]phenyl] phenyl hydrogen phosphate (PubChem CID 21402062) has the molecular formula C21H20FO4P and a molecular weight of 386.36 g/mol. Its IUPAC name is [4-[3-(4-fluorophenyl)propyl]phenyl] phenyl hydrogen phosphate.

Molecular Properties

Compound Name[4-[3-(4-fluorophenyl)propyl]phenyl] phenyl hydrogen phosphate
PubChem CID21402062
Molecular FormulaC21H20FO4P
Molecular Weight386.36 g/mol
Exact Mass386.11
IUPAC Name[4-[3-(4-fluorophenyl)propyl]phenyl] phenyl hydrogen phosphate
SMILESO=P(O)(Oc1ccccc1)Oc1ccc(CCCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H20FO4P/c22-19-13-9-17(10-14-19)5-4-6-18-11-15-21(16-12-18)26-27(23,24)25-20-7-2-1-3-8-20/h1-3,7-16H,4-6H2,(H,23,24)
InChIKeyINKCDJGUUQNZRE-UHFFFAOYSA-N
XLogP5.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.36
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium [4-[3-(4-fluorophenyl)propyl]phenyl] phenyl phosphate
CID 23696505
tris(diphenyl hydrogen phosphate);phosphane
CID 172751224
4-[hydroxy(phenoxy)phosphoryl]oxybutyl phenyl hydrogen phosphate
CID 101208823
dichloromethane;diphenyl hydrogen phosphate;hydrochloride
CID 174445960
(4-fluorophenyl) methyl hydrogen phosphate
CID 57282245
diphenyl hydrogen phosphate;1,2,3,4,5-pentafluorobenzene
CID 155318803
chloroform;diphenyl hydrogen phosphate
CID 174899919
[(4-butylphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87759641
(4-methylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate
CID 21410631
hydroxy phenyl hydrogen phosphate
CID 19103302
(4-dodecylphenyl) methyl hydrogen phosphate
CID 57162479
3-[3-[hydroxy(phenoxy)phosphoryl]oxypropoxy]propyl diphenyl phosphate
CID 175686297

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-fluorophenyl)propyl]phenyl] phenyl hydrogen phosphate?
The IUPAC name of [4-[3-(4-fluorophenyl)propyl]phenyl] phenyl hydrogen phosphate (CID 21402062) is [4-[3-(4-fluorophenyl)propyl]phenyl] phenyl hydrogen phosphate.
What is the SMILES notation for [4-[3-(4-fluorophenyl)propyl]phenyl] phenyl hydrogen phosphate?
The canonical SMILES for [4-[3-(4-fluorophenyl)propyl]phenyl] phenyl hydrogen phosphate is O=P(O)(Oc1ccccc1)Oc1ccc(CCCc2ccc(F)cc2)cc1.
What is the InChIKey of [4-[3-(4-fluorophenyl)propyl]phenyl] phenyl hydrogen phosphate?
The InChIKey is INKCDJGUUQNZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FO4P/c22-19-13-9-17(10-14-19)5-4-6-18-11-15-21(16-12-18)26-27(23,24)25-20-7-2-1-3-8-20/h1-3,7-16H,4-6H2,(H,23,24).
What are the key properties of [4-[3-(4-fluorophenyl)propyl]phenyl] phenyl hydrogen phosphate?
[4-[3-(4-fluorophenyl)propyl]phenyl] phenyl hydrogen phosphate has a molecular weight of 386.36 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-fluorophenyl)propyl]phenyl] phenyl hydrogen phosphate is sourced from PubChem (CID 21402062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).