[(E)-4-[(4-benzoylphenyl)methoxy]-3-methylbut-2-enyl] phosphono hydrogen phosphate

C19H22O9P2 — CID 10837502

IUPAC[(E)-4-[(4-benzoylphenyl)methoxy]-3-methylbut-2-enyl] phosphono hydrogen phosphate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)O)COCc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C19H22O9P2/c1-15(11-12-27-30(24,25)28-29(21,22)23)13-26-14-16-7-9-18(10-8-16)19(20)17-5-3-2-4-6-17/h2-11H,12-14H2,1H3,(H,24,25)(H2,21,22,23)/b15-11+
InChIKeyPUZWPEWOCFKCNP-RVDMUPIBSA-N
MW456.32 g/mol
LogP3.61
Rot. Bonds11

About [(E)-4-[(4-benzoylphenyl)methoxy]-3-methylbut-2-enyl] phosphono hydrogen phosphate

[(E)-4-[(4-benzoylphenyl)methoxy]-3-methylbut-2-enyl] phosphono hydrogen phosphate (PubChem CID 10837502) has the molecular formula C19H22O9P2 and a molecular weight of 456.32 g/mol. Its IUPAC name is [(E)-4-[(4-benzoylphenyl)methoxy]-3-methylbut-2-enyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(E)-4-[(4-benzoylphenyl)methoxy]-3-methylbut-2-enyl] phosphono hydrogen phosphate
PubChem CID10837502
Molecular FormulaC19H22O9P2
Molecular Weight456.32 g/mol
Exact Mass456.07
IUPAC Name[(E)-4-[(4-benzoylphenyl)methoxy]-3-methylbut-2-enyl] phosphono hydrogen phosphate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)O)COCc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C19H22O9P2/c1-15(11-12-27-30(24,25)28-29(21,22)23)13-26-14-16-7-9-18(10-8-16)19(20)17-5-3-2-4-6-17/h2-11H,12-14H2,1H3,(H,24,25)(H2,21,22,23)/b15-11+
InChIKeyPUZWPEWOCFKCNP-RVDMUPIBSA-N
XLogP3.61
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.32
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 4,4'-biphenyldicarboxylate
CID 261553
4,4'-Dimethylenebis(methyl benzoate)
CID 590963
[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 4-benzoylbenzoate
CID 10004910
[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 3-benzoylbenzoate
CID 10344637
4,4'-Dimethylenebis(ethyl benzoate)
CID 853458
(2E,6E)-8-[(3-Benzoylbenzyl)oxy]-3,7-dimethylocta-2,6-dienyl trihydrogen diphosphate
CID 447473
(E)-4-(3-benzoylbenzyloxy)-3-methylbut-2-enyl diphosphate
CID 10582657
[(2R)-2-amino-2-methyl-3-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]propyl] dihydrogen phosphate
CID 118707012
[(2R)-2-amino-3-[[2-fluoro-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate
CID 118707195
sodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecoxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate
CID 46223145
sodium [(2S)-2,3-dihydroxypropyl] [(2R)-3-octadecanoyloxy-2-[6-[4-(4-octylphenyl)benzoyl]oxyhexanoyloxy]propyl] phosphate
CID 46223147
Methyl 4-(3-oxo-3-phenyl-propanoyl)benzoate
CID 300159

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[(4-benzoylphenyl)methoxy]-3-methylbut-2-enyl] phosphono hydrogen phosphate?
The IUPAC name of [(E)-4-[(4-benzoylphenyl)methoxy]-3-methylbut-2-enyl] phosphono hydrogen phosphate (CID 10837502) is [(E)-4-[(4-benzoylphenyl)methoxy]-3-methylbut-2-enyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(E)-4-[(4-benzoylphenyl)methoxy]-3-methylbut-2-enyl] phosphono hydrogen phosphate?
The canonical SMILES for [(E)-4-[(4-benzoylphenyl)methoxy]-3-methylbut-2-enyl] phosphono hydrogen phosphate is C/C(=C\COP(=O)(O)OP(=O)(O)O)COCc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of [(E)-4-[(4-benzoylphenyl)methoxy]-3-methylbut-2-enyl] phosphono hydrogen phosphate?
The InChIKey is PUZWPEWOCFKCNP-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H22O9P2/c1-15(11-12-27-30(24,25)28-29(21,22)23)13-26-14-16-7-9-18(10-8-16)19(20)17-5-3-2-4-6-17/h2-11H,12-14H2,1H3,(H,24,25)(H2,21,22,23)/b15-11+.
What are the key properties of [(E)-4-[(4-benzoylphenyl)methoxy]-3-methylbut-2-enyl] phosphono hydrogen phosphate?
[(E)-4-[(4-benzoylphenyl)methoxy]-3-methylbut-2-enyl] phosphono hydrogen phosphate has a molecular weight of 456.32 g/mol, XLogP of 3.61, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[(4-benzoylphenyl)methoxy]-3-methylbut-2-enyl] phosphono hydrogen phosphate is sourced from PubChem (CID 10837502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).