[4-[1-(4-phosphonooxyphenyl)-3H-2-benzofuran-1-yl]phenyl] dihydrogen phosphate

C20H18O9P2 — CID 170845243

IUPAC[4-[1-(4-phosphonooxyphenyl)-3H-2-benzofuran-1-yl]phenyl] dihydrogen phosphate
SMILESO=P(O)(O)Oc1ccc(C2(c3ccc(OP(=O)(O)O)cc3)OCc3ccccc32)cc1
InChIInChI=1S/C20H18O9P2/c21-30(22,23)28-17-9-5-15(6-10-17)20(19-4-2-1-3-14(19)13-27-20)16-7-11-18(12-8-16)29-31(24,25)26/h1-12H,13H2,(H2,21,22,23)(H2,24,25,26)
InChIKeyZYLSXWSCHYHERQ-UHFFFAOYSA-N
MW464.30 g/mol
LogP3.45
Rot. Bonds6

About [4-[1-(4-phosphonooxyphenyl)-3H-2-benzofuran-1-yl]phenyl] dihydrogen phosphate

[4-[1-(4-phosphonooxyphenyl)-3H-2-benzofuran-1-yl]phenyl] dihydrogen phosphate (PubChem CID 170845243) has the molecular formula C20H18O9P2 and a molecular weight of 464.30 g/mol. Its IUPAC name is [4-[1-(4-phosphonooxyphenyl)-3H-2-benzofuran-1-yl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[1-(4-phosphonooxyphenyl)-3H-2-benzofuran-1-yl]phenyl] dihydrogen phosphate
PubChem CID170845243
Molecular FormulaC20H18O9P2
Molecular Weight464.30 g/mol
Exact Mass464.04
IUPAC Name[4-[1-(4-phosphonooxyphenyl)-3H-2-benzofuran-1-yl]phenyl] dihydrogen phosphate
SMILESO=P(O)(O)Oc1ccc(C2(c3ccc(OP(=O)(O)O)cc3)OCc3ccccc32)cc1
InChIInChI=1S/C20H18O9P2/c21-30(22,23)28-17-9-5-15(6-10-17)20(19-4-2-1-3-14(19)13-27-20)16-7-11-18(12-8-16)29-31(24,25)26/h1-12H,13H2,(H2,21,22,23)(H2,24,25,26)
InChIKeyZYLSXWSCHYHERQ-UHFFFAOYSA-N
XLogP3.45
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.30
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,3-diphenyl-1H-2-benzofuran
CID 571068
[4-(1-phenylcyclohexyl)phenyl] dihydrogen phosphate
CID 16734689
CID 131875092
CID 131875092
[4-[1,2-diphenyl-2-(4-phosphonooxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 155895268
(4-phenyldiazenylphenyl) dihydrogen phosphate
CID 21275212
(4-phenylphenyl) dihydrogen phosphate;hydrate
CID 174536895
(6'-methoxyspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl) trifluoromethanesulfonate
CID 162533143
spiro[1H-2-benzofuran-3,9'-xanthene]-3',6'-diol
CID 21240933
(4-methylphenyl) dihydrogen phosphate;1,2-xylene
CID 175436066
(2-oxo-3,4-dihydrochromen-7-yl) dihydrogen phosphate
CID 56839872
3-[1-(4-methoxyphenyl)-3H-2-benzofuran-1-yl]propanenitrile
CID 132576519
1-fluoro-3H-2-benzofuran-1-carboxylic acid
CID 70573707

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-phosphonooxyphenyl)-3H-2-benzofuran-1-yl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[1-(4-phosphonooxyphenyl)-3H-2-benzofuran-1-yl]phenyl] dihydrogen phosphate (CID 170845243) is [4-[1-(4-phosphonooxyphenyl)-3H-2-benzofuran-1-yl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[1-(4-phosphonooxyphenyl)-3H-2-benzofuran-1-yl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[1-(4-phosphonooxyphenyl)-3H-2-benzofuran-1-yl]phenyl] dihydrogen phosphate is O=P(O)(O)Oc1ccc(C2(c3ccc(OP(=O)(O)O)cc3)OCc3ccccc32)cc1.
What is the InChIKey of [4-[1-(4-phosphonooxyphenyl)-3H-2-benzofuran-1-yl]phenyl] dihydrogen phosphate?
The InChIKey is ZYLSXWSCHYHERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O9P2/c21-30(22,23)28-17-9-5-15(6-10-17)20(19-4-2-1-3-14(19)13-27-20)16-7-11-18(12-8-16)29-31(24,25)26/h1-12H,13H2,(H2,21,22,23)(H2,24,25,26).
What are the key properties of [4-[1-(4-phosphonooxyphenyl)-3H-2-benzofuran-1-yl]phenyl] dihydrogen phosphate?
[4-[1-(4-phosphonooxyphenyl)-3H-2-benzofuran-1-yl]phenyl] dihydrogen phosphate has a molecular weight of 464.30 g/mol, XLogP of 3.45, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-phosphonooxyphenyl)-3H-2-benzofuran-1-yl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 170845243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).