[1-[3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate

C20H19F2O9P — CID 78056602

IUPAC[1-[3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
SMILESO=C1OC(C(CO)OP(=O)(O)O)C(OCc2ccc(F)cc2)=C1OCc1ccc(F)cc1
InChIInChI=1S/C20H19F2O9P/c21-14-5-1-12(2-6-14)10-28-18-17(16(9-23)31-32(25,26)27)30-20(24)19(18)29-11-13-3-7-15(22)8-4-13/h1-8,16-17,23H,9-11H2,(H2,25,26,27)
InChIKeyHNPYAXFKEAJYFG-UHFFFAOYSA-N
MW472.33 g/mol
LogP2.31
Rot. Bonds10

About [1-[3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate

[1-[3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate (PubChem CID 78056602) has the molecular formula C20H19F2O9P and a molecular weight of 472.33 g/mol. Its IUPAC name is [1-[3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[1-[3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
PubChem CID78056602
Molecular FormulaC20H19F2O9P
Molecular Weight472.33 g/mol
Exact Mass472.07
IUPAC Name[1-[3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
SMILESO=C1OC(C(CO)OP(=O)(O)O)C(OCc2ccc(F)cc2)=C1OCc1ccc(F)cc1
InChIInChI=1S/C20H19F2O9P/c21-14-5-1-12(2-6-14)10-28-18-17(16(9-23)31-32(25,26)27)30-20(24)19(18)29-11-13-3-7-15(22)8-4-13/h1-8,16-17,23H,9-11H2,(H2,25,26,27)
InChIKeyHNPYAXFKEAJYFG-UHFFFAOYSA-N
XLogP2.31
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.33
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-[(2R)-3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(4-fluorophenyl)methyl] phosphate
CID 71261955
[1-[3,4-bis[(4-methylphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
CID 78056613
[1-[3,4-bis[(4-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
CID 78056604
[1-[3,4-bis[(2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(2-fluorophenyl)methyl] phosphate
CID 78056531
[(1S)-2-hydroxy-1-[(2R)-5-oxo-3,4-dipropoxy-2H-furan-2-yl]ethyl] dihydrogen phosphate
CID 71261996
[(1S)-1-[3,4-bis[(3,6-dichloro-2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(3,6-dichloro-2-fluorophenyl)methyl] phosphate
CID 144525886
dibenzyl [1-[3,4-bis[(3-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate
CID 78056592
[(1S)-1-[(2R)-3,4-bis[(3-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(3-methoxyphenyl)methyl] phosphate
CID 71261946
dibenzyl [(1S)-1-[(2R)-3,4-bis[(3-nitrophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate
CID 71609408
2-(1-hydroxy-2-methoxyethyl)-3,4-bis(phenylmethoxy)-2H-furan-5-one
CID 142525192
2-(2-hydroxyethyl)-3,4-bis[[4-(methylamino)phenyl]methoxy]-2H-furan-5-one;phosphoric acid
CID 144525890
[(1S)-2-hydroxy-1-[(2R)-4-methyl-5-oxo-3-phenylmethoxy-2H-furan-2-yl]ethyl] hexadecanoate
CID 118358919

Frequently Asked Questions

What is the IUPAC name of [1-[3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate?
The IUPAC name of [1-[3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate (CID 78056602) is [1-[3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate.
What is the SMILES notation for [1-[3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate?
The canonical SMILES for [1-[3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate is O=C1OC(C(CO)OP(=O)(O)O)C(OCc2ccc(F)cc2)=C1OCc1ccc(F)cc1.
What is the InChIKey of [1-[3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate?
The InChIKey is HNPYAXFKEAJYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2O9P/c21-14-5-1-12(2-6-14)10-28-18-17(16(9-23)31-32(25,26)27)30-20(24)19(18)29-11-13-3-7-15(22)8-4-13/h1-8,16-17,23H,9-11H2,(H2,25,26,27).
What are the key properties of [1-[3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate?
[1-[3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate has a molecular weight of 472.33 g/mol, XLogP of 2.31, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate is sourced from PubChem (CID 78056602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).