[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 4-benzoylbenzoate

C19H20O10P2 — CID 10004910

IUPAC[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 4-benzoylbenzoate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)O)COC(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C19H20O10P2/c1-14(11-12-28-31(25,26)29-30(22,23)24)13-27-19(21)17-9-7-16(8-10-17)18(20)15-5-3-2-4-6-15/h2-11H,12-13H2,1H3,(H,25,26)(H2,22,23,24)/b14-11+
InChIKeyVYOANQROSOQCCL-SDNWHVSQSA-N
MW470.31 g/mol
LogP3.25
Rot. Bonds10

About [(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 4-benzoylbenzoate

[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 4-benzoylbenzoate (PubChem CID 10004910) has the molecular formula C19H20O10P2 and a molecular weight of 470.31 g/mol. Its IUPAC name is [(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 4-benzoylbenzoate.

Molecular Properties

Compound Name[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 4-benzoylbenzoate
PubChem CID10004910
Molecular FormulaC19H20O10P2
Molecular Weight470.31 g/mol
Exact Mass470.05
IUPAC Name[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 4-benzoylbenzoate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)O)COC(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C19H20O10P2/c1-14(11-12-28-31(25,26)29-30(22,23)24)13-27-19(21)17-9-7-16(8-10-17)18(20)15-5-3-2-4-6-15/h2-11H,12-13H2,1H3,(H,25,26)(H2,22,23,24)/b14-11+
InChIKeyVYOANQROSOQCCL-SDNWHVSQSA-N
XLogP3.25
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.31
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Dibutyl terephthalate
CID 16066
Dimethyl 4,4'-biphenyldicarboxylate
CID 13099
Dioctyl terephthalate
CID 62546
Benzoic acid, 4-benzoyl-, methyl ester
CID 349620
Ethyl (1,1'-biphenyl)-4-carboxylate
CID 238201
Diethyl 4,4'-biphenyldicarboxylate
CID 261553
Pharacine
CID 10455912
Poly(oxy-1,2-ethanediyloxycarbonyl-1,4-phenylenecarbonyl)
CID 18721140
2-Oxo-2-phenylethyl 4-methylbenzoate
CID 570679
1,4-Dipentyl 1,4-benzenedicarboxylate
CID 120581
4,4'-Dimethylenebis(methyl benzoate)
CID 590963
[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 3-benzoylbenzoate
CID 10344637

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 4-benzoylbenzoate?
The IUPAC name of [(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 4-benzoylbenzoate (CID 10004910) is [(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 4-benzoylbenzoate.
What is the SMILES notation for [(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 4-benzoylbenzoate?
The canonical SMILES for [(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 4-benzoylbenzoate is C/C(=C\COP(=O)(O)OP(=O)(O)O)COC(=O)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of [(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 4-benzoylbenzoate?
The InChIKey is VYOANQROSOQCCL-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H20O10P2/c1-14(11-12-28-31(25,26)29-30(22,23)24)13-27-19(21)17-9-7-16(8-10-17)18(20)15-5-3-2-4-6-15/h2-11H,12-13H2,1H3,(H,25,26)(H2,22,23,24)/b14-11+.
What are the key properties of [(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 4-benzoylbenzoate?
[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 4-benzoylbenzoate has a molecular weight of 470.31 g/mol, XLogP of 3.25, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 4-benzoylbenzoate is sourced from PubChem (CID 10004910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).