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

C34H29F4O9P — CID 78056531

IUPAC[1-[3,4-bis[(2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(2-fluorophenyl)methyl] phosphate
SMILESO=C1OC(C(CO)OP(=O)(OCc2ccccc2F)OCc2ccccc2F)C(OCc2ccccc2F)=C1OCc1ccccc1F
InChIInChI=1S/C34H29F4O9P/c35-26-13-5-1-9-22(26)18-42-32-31(46-34(40)33(32)43-19-23-10-2-6-14-27(23)36)30(17-39)47-48(41,44-20-24-11-3-7-15-28(24)37)45-21-25-12-4-8-16-29(25)38/h1-16,30-31,39H,17-21H2
InChIKeyRHEZGQZUSLUNCH-UHFFFAOYSA-N
MW688.56 g/mol
LogP7.03
Rot. Bonds16

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

[1-[3,4-bis[(2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(2-fluorophenyl)methyl] phosphate (PubChem CID 78056531) has the molecular formula C34H29F4O9P and a molecular weight of 688.56 g/mol. Its IUPAC name is [1-[3,4-bis[(2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(2-fluorophenyl)methyl] phosphate.

Molecular Properties

Compound Name[1-[3,4-bis[(2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(2-fluorophenyl)methyl] phosphate
PubChem CID78056531
Molecular FormulaC34H29F4O9P
Molecular Weight688.56 g/mol
Exact Mass688.15
IUPAC Name[1-[3,4-bis[(2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(2-fluorophenyl)methyl] phosphate
SMILESO=C1OC(C(CO)OP(=O)(OCc2ccccc2F)OCc2ccccc2F)C(OCc2ccccc2F)=C1OCc1ccccc1F
InChIInChI=1S/C34H29F4O9P/c35-26-13-5-1-9-22(26)18-42-32-31(46-34(40)33(32)43-19-23-10-2-6-14-27(23)36)30(17-39)47-48(41,44-20-24-11-3-7-15-28(24)37)45-21-25-12-4-8-16-29(25)38/h1-16,30-31,39H,17-21H2
InChIKeyRHEZGQZUSLUNCH-UHFFFAOYSA-N
XLogP7.03
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.56
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(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
3-[(2-fluorophenyl)methoxy]-1H-pyridin-2-one
CID 82056014
(2R)-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 40727318
1-fluoro-2-[(2-fluorophenyl)methoxymethyl]benzene
CID 67509440
2-[(2-fluorophenyl)methoxy]benzaldehyde
CID 2063523
5-[4-[(2-fluorophenyl)methoxy]phenyl]oxolan-2-one
CID 25178378
4-[(2-fluorophenyl)methoxy]-N-(2-hydroxyethyl)benzamide
CID 111432867
2-(chloromethyl)-5-[(2-fluorophenyl)methoxy]-1,3,4-oxadiazole
CID 23462320
2-[(2-fluorophenyl)methoxy]benzoic acid
CID 8707038
(2R)-2-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-4-phenylmethoxy-2H-furan-5-one
CID 70356460
2-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 20993194

Frequently Asked Questions

What is the IUPAC name of [1-[3,4-bis[(2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(2-fluorophenyl)methyl] phosphate?
The IUPAC name of [1-[3,4-bis[(2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(2-fluorophenyl)methyl] phosphate (CID 78056531) is [1-[3,4-bis[(2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(2-fluorophenyl)methyl] phosphate.
What is the SMILES notation for [1-[3,4-bis[(2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(2-fluorophenyl)methyl] phosphate?
The canonical SMILES for [1-[3,4-bis[(2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(2-fluorophenyl)methyl] phosphate is O=C1OC(C(CO)OP(=O)(OCc2ccccc2F)OCc2ccccc2F)C(OCc2ccccc2F)=C1OCc1ccccc1F.
What is the InChIKey of [1-[3,4-bis[(2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(2-fluorophenyl)methyl] phosphate?
The InChIKey is RHEZGQZUSLUNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F4O9P/c35-26-13-5-1-9-22(26)18-42-32-31(46-34(40)33(32)43-19-23-10-2-6-14-27(23)36)30(17-39)47-48(41,44-20-24-11-3-7-15-28(24)37)45-21-25-12-4-8-16-29(25)38/h1-16,30-31,39H,17-21H2.
What are the key properties of [1-[3,4-bis[(2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(2-fluorophenyl)methyl] phosphate?
[1-[3,4-bis[(2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(2-fluorophenyl)methyl] phosphate has a molecular weight of 688.56 g/mol, XLogP of 7.03, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,4-bis[(2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(2-fluorophenyl)methyl] phosphate is sourced from PubChem (CID 78056531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).