(1E,4E)-1-(3-dimethylphosphoryloxy-2-hydroxyphenyl)-5-(3-dimethylphosphoryloxyphenyl)penta-1,4-dien-3-one

C21H24O6P2 — CID 56838044

IUPAC(1E,4E)-1-(3-dimethylphosphoryloxy-2-hydroxyphenyl)-5-(3-dimethylphosphoryloxyphenyl)penta-1,4-dien-3-one
SMILESCP(C)(=O)Oc1cccc(/C=C/C(=O)/C=C/c2cccc(OP(C)(C)=O)c2O)c1
InChIInChI=1S/C21H24O6P2/c1-28(2,24)26-19-9-5-7-16(15-19)11-13-18(22)14-12-17-8-6-10-20(21(17)23)27-29(3,4)25/h5-15,23H,1-4H3/b13-11+,14-12+
InChIKeyBBKONTLWYPLUFB-PHEQNACWSA-N
MW434.37 g/mol
LogP5.52
Rot. Bonds8

About (1E,4E)-1-(3-dimethylphosphoryloxy-2-hydroxyphenyl)-5-(3-dimethylphosphoryloxyphenyl)penta-1,4-dien-3-one

(1E,4E)-1-(3-dimethylphosphoryloxy-2-hydroxyphenyl)-5-(3-dimethylphosphoryloxyphenyl)penta-1,4-dien-3-one (PubChem CID 56838044) has the molecular formula C21H24O6P2 and a molecular weight of 434.37 g/mol. Its IUPAC name is (1E,4E)-1-(3-dimethylphosphoryloxy-2-hydroxyphenyl)-5-(3-dimethylphosphoryloxyphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(3-dimethylphosphoryloxy-2-hydroxyphenyl)-5-(3-dimethylphosphoryloxyphenyl)penta-1,4-dien-3-one
PubChem CID56838044
Molecular FormulaC21H24O6P2
Molecular Weight434.37 g/mol
Exact Mass434.10
IUPAC Name(1E,4E)-1-(3-dimethylphosphoryloxy-2-hydroxyphenyl)-5-(3-dimethylphosphoryloxyphenyl)penta-1,4-dien-3-one
SMILESCP(C)(=O)Oc1cccc(/C=C/C(=O)/C=C/c2cccc(OP(C)(C)=O)c2O)c1
InChIInChI=1S/C21H24O6P2/c1-28(2,24)26-19-9-5-7-16(15-19)11-13-18(22)14-12-17-8-6-10-20(21(17)23)27-29(3,4)25/h5-15,23H,1-4H3/b13-11+,14-12+
InChIKeyBBKONTLWYPLUFB-PHEQNACWSA-N
XLogP5.52
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.37
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(1E,4E)-3-oxo-5-(3-phosphonooxyphenyl)penta-1,4-dienyl]phenyl] dihydrogen phosphate
CID 56838042
(1E,4E)-1-[3,5-bis(dimethylphosphoryloxy)phenyl]-5-(3-dimethylphosphanyloxyphenyl)penta-1,4-dien-3-one
CID 139352463
1-(2,3-dimethoxyphenyl)-5-(3-methoxyphenyl)penta-1,4-dien-3-one
CID 78694145
[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
1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one
CID 77385934
(1E,4E,6E)-7-(3-hydroxyphenyl)-1-(3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 90682173
1-dimethylphosphoryloxy-3-methylbenzene
CID 23081729
methyl 3-dimethylphosphoryloxybenzoate
CID 154112354
(1E,6E)-5-hydroxy-1,7-bis(3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 136703950
(1Z,4E,6Z)-1-(3-methoxyphenyl)-7-phenylhepta-1,4,6-trien-3-one
CID 92522947

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-(3-dimethylphosphoryloxy-2-hydroxyphenyl)-5-(3-dimethylphosphoryloxyphenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(3-dimethylphosphoryloxy-2-hydroxyphenyl)-5-(3-dimethylphosphoryloxyphenyl)penta-1,4-dien-3-one (CID 56838044) is (1E,4E)-1-(3-dimethylphosphoryloxy-2-hydroxyphenyl)-5-(3-dimethylphosphoryloxyphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(3-dimethylphosphoryloxy-2-hydroxyphenyl)-5-(3-dimethylphosphoryloxyphenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(3-dimethylphosphoryloxy-2-hydroxyphenyl)-5-(3-dimethylphosphoryloxyphenyl)penta-1,4-dien-3-one is CP(C)(=O)Oc1cccc(/C=C/C(=O)/C=C/c2cccc(OP(C)(C)=O)c2O)c1.
What is the InChIKey of (1E,4E)-1-(3-dimethylphosphoryloxy-2-hydroxyphenyl)-5-(3-dimethylphosphoryloxyphenyl)penta-1,4-dien-3-one?
The InChIKey is BBKONTLWYPLUFB-PHEQNACWSA-N. The full InChI is InChI=1S/C21H24O6P2/c1-28(2,24)26-19-9-5-7-16(15-19)11-13-18(22)14-12-17-8-6-10-20(21(17)23)27-29(3,4)25/h5-15,23H,1-4H3/b13-11+,14-12+.
What are the key properties of (1E,4E)-1-(3-dimethylphosphoryloxy-2-hydroxyphenyl)-5-(3-dimethylphosphoryloxyphenyl)penta-1,4-dien-3-one?
(1E,4E)-1-(3-dimethylphosphoryloxy-2-hydroxyphenyl)-5-(3-dimethylphosphoryloxyphenyl)penta-1,4-dien-3-one has a molecular weight of 434.37 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(3-dimethylphosphoryloxy-2-hydroxyphenyl)-5-(3-dimethylphosphoryloxyphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 56838044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).