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

C22H25O9P — CID 78056613

IUPAC[1-[3,4-bis[(4-methylphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
SMILESCc1ccc(COC2=C(OCc3ccc(C)cc3)C(C(CO)OP(=O)(O)O)OC2=O)cc1
InChIInChI=1S/C22H25O9P/c1-14-3-7-16(8-4-14)12-28-20-19(18(11-23)31-32(25,26)27)30-22(24)21(20)29-13-17-9-5-15(2)6-10-17/h3-10,18-19,23H,11-13H2,1-2H3,(H2,25,26,27)
InChIKeyAFIMXYAJYOAYFG-UHFFFAOYSA-N
MW464.41 g/mol
LogP2.64
Rot. Bonds10

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

[1-[3,4-bis[(4-methylphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate (PubChem CID 78056613) has the molecular formula C22H25O9P and a molecular weight of 464.41 g/mol. Its IUPAC name is [1-[3,4-bis[(4-methylphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[1-[3,4-bis[(4-methylphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
PubChem CID78056613
Molecular FormulaC22H25O9P
Molecular Weight464.41 g/mol
Exact Mass464.12
IUPAC Name[1-[3,4-bis[(4-methylphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
SMILESCc1ccc(COC2=C(OCc3ccc(C)cc3)C(C(CO)OP(=O)(O)O)OC2=O)cc1
InChIInChI=1S/C22H25O9P/c1-14-3-7-16(8-4-14)12-28-20-19(18(11-23)31-32(25,26)27)30-22(24)21(20)29-13-17-9-5-15(2)6-10-17/h3-10,18-19,23H,11-13H2,1-2H3,(H2,25,26,27)
InChIKeyAFIMXYAJYOAYFG-UHFFFAOYSA-N
XLogP2.64
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 52.64
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-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
CID 71262036
[1-[3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
CID 78056602
[(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-(methylamino)phenyl]methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[[4-(methylamino)phenyl]methyl] phosphate
CID 78056547
dibenzyl [2-hydroxy-1-[5-oxo-3,4-bis(thiophen-3-ylmethoxy)-2H-furan-2-yl]ethyl] phosphate
CID 78056578
[(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(2,1,3-benzothiadiazol-5-ylmethoxy)-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate
CID 71262029
dibenzyl [(1S)-1-[(2R)-3,4-bis[(3-nitrophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate
CID 71609408
[1-[3,4-bis[(2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(2-fluorophenyl)methyl] phosphate
CID 78056531
[(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
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

Frequently Asked Questions

What is the IUPAC name of [1-[3,4-bis[(4-methylphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate?
The IUPAC name of [1-[3,4-bis[(4-methylphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate (CID 78056613) is [1-[3,4-bis[(4-methylphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate.
What is the SMILES notation for [1-[3,4-bis[(4-methylphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate?
The canonical SMILES for [1-[3,4-bis[(4-methylphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate is Cc1ccc(COC2=C(OCc3ccc(C)cc3)C(C(CO)OP(=O)(O)O)OC2=O)cc1.
What is the InChIKey of [1-[3,4-bis[(4-methylphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate?
The InChIKey is AFIMXYAJYOAYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25O9P/c1-14-3-7-16(8-4-14)12-28-20-19(18(11-23)31-32(25,26)27)30-22(24)21(20)29-13-17-9-5-15(2)6-10-17/h3-10,18-19,23H,11-13H2,1-2H3,(H2,25,26,27).
What are the key properties of [1-[3,4-bis[(4-methylphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate?
[1-[3,4-bis[(4-methylphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate has a molecular weight of 464.41 g/mol, XLogP of 2.64, 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-methylphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate is sourced from PubChem (CID 78056613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).