[3-[(1E,4E)-3-oxo-5-(3-phosphonooxyphenyl)penta-1,4-dienyl]phenyl] dihydrogen phosphate

C17H16O9P2 — CID 56838042

IUPAC[3-[(1E,4E)-3-oxo-5-(3-phosphonooxyphenyl)penta-1,4-dienyl]phenyl] dihydrogen phosphate
SMILESO=C(/C=C/c1cccc(OP(=O)(O)O)c1)/C=C/c1cccc(OP(=O)(O)O)c1
InChIInChI=1S/C17H16O9P2/c18-15(9-7-13-3-1-5-16(11-13)25-27(19,20)21)10-8-14-4-2-6-17(12-14)26-28(22,23)24/h1-12H,(H2,19,20,21)(H2,22,23,24)/b9-7+,10-8+
InChIKeyGJYHUDAGJFXGJD-FIFLTTCUSA-N
MW426.25 g/mol
LogP2.93
Rot. Bonds8

About [3-[(1E,4E)-3-oxo-5-(3-phosphonooxyphenyl)penta-1,4-dienyl]phenyl] dihydrogen phosphate

[3-[(1E,4E)-3-oxo-5-(3-phosphonooxyphenyl)penta-1,4-dienyl]phenyl] dihydrogen phosphate (PubChem CID 56838042) has the molecular formula C17H16O9P2 and a molecular weight of 426.25 g/mol. Its IUPAC name is [3-[(1E,4E)-3-oxo-5-(3-phosphonooxyphenyl)penta-1,4-dienyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-[(1E,4E)-3-oxo-5-(3-phosphonooxyphenyl)penta-1,4-dienyl]phenyl] dihydrogen phosphate
PubChem CID56838042
Molecular FormulaC17H16O9P2
Molecular Weight426.25 g/mol
Exact Mass426.03
IUPAC Name[3-[(1E,4E)-3-oxo-5-(3-phosphonooxyphenyl)penta-1,4-dienyl]phenyl] dihydrogen phosphate
SMILESO=C(/C=C/c1cccc(OP(=O)(O)O)c1)/C=C/c1cccc(OP(=O)(O)O)c1
InChIInChI=1S/C17H16O9P2/c18-15(9-7-13-3-1-5-16(11-13)25-27(19,20)21)10-8-14-4-2-6-17(12-14)26-28(22,23)24/h1-12H,(H2,19,20,21)(H2,22,23,24)/b9-7+,10-8+
InChIKeyGJYHUDAGJFXGJD-FIFLTTCUSA-N
XLogP2.93
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.25
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356080
[3-[(1Z,4Z)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 92532658
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356079
(1E,4E)-1-(3-dimethylphosphoryloxy-2-hydroxyphenyl)-5-(3-dimethylphosphoryloxyphenyl)penta-1,4-dien-3-one
CID 56838044
(1E,4E)-1-[3,5-bis(dimethylphosphoryloxy)phenyl]-5-(3-dimethylphosphanyloxyphenyl)penta-1,4-dien-3-one
CID 139352463
(3-phosphonooxyphenyl) phosphate
CID 20547233
1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one
CID 77385934
[3-[(1E,4E)-5-[3-(benzenesulfonyloxy)phenyl]-3-oxopenta-1,4-dienyl]phenyl] benzenesulfonate
CID 56837398
(1Z,4E,6Z)-1-(3-methoxyphenyl)-7-phenylhepta-1,4,6-trien-3-one
CID 92522947
(1E,6E)-5-hydroxy-1,7-bis(3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 136703950
[3-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenyl] ethanesulfonate
CID 56840646
(1E,4E,6E)-7-(3-hydroxyphenyl)-1-(3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 90682173

Frequently Asked Questions

What is the IUPAC name of [3-[(1E,4E)-3-oxo-5-(3-phosphonooxyphenyl)penta-1,4-dienyl]phenyl] dihydrogen phosphate?
The IUPAC name of [3-[(1E,4E)-3-oxo-5-(3-phosphonooxyphenyl)penta-1,4-dienyl]phenyl] dihydrogen phosphate (CID 56838042) is [3-[(1E,4E)-3-oxo-5-(3-phosphonooxyphenyl)penta-1,4-dienyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [3-[(1E,4E)-3-oxo-5-(3-phosphonooxyphenyl)penta-1,4-dienyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [3-[(1E,4E)-3-oxo-5-(3-phosphonooxyphenyl)penta-1,4-dienyl]phenyl] dihydrogen phosphate is O=C(/C=C/c1cccc(OP(=O)(O)O)c1)/C=C/c1cccc(OP(=O)(O)O)c1.
What is the InChIKey of [3-[(1E,4E)-3-oxo-5-(3-phosphonooxyphenyl)penta-1,4-dienyl]phenyl] dihydrogen phosphate?
The InChIKey is GJYHUDAGJFXGJD-FIFLTTCUSA-N. The full InChI is InChI=1S/C17H16O9P2/c18-15(9-7-13-3-1-5-16(11-13)25-27(19,20)21)10-8-14-4-2-6-17(12-14)26-28(22,23)24/h1-12H,(H2,19,20,21)(H2,22,23,24)/b9-7+,10-8+.
What are the key properties of [3-[(1E,4E)-3-oxo-5-(3-phosphonooxyphenyl)penta-1,4-dienyl]phenyl] dihydrogen phosphate?
[3-[(1E,4E)-3-oxo-5-(3-phosphonooxyphenyl)penta-1,4-dienyl]phenyl] dihydrogen phosphate has a molecular weight of 426.25 g/mol, XLogP of 2.93, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1E,4E)-3-oxo-5-(3-phosphonooxyphenyl)penta-1,4-dienyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 56838042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).