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

C19H22O9P2 — CID 10582657

IUPAC[(E)-4-[(3-benzoylphenyl)methoxy]-3-methylbut-2-enyl] phosphono hydrogen phosphate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)O)COCc1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C19H22O9P2/c1-15(10-11-27-30(24,25)28-29(21,22)23)13-26-14-16-6-5-9-18(12-16)19(20)17-7-3-2-4-8-17/h2-10,12H,11,13-14H2,1H3,(H,24,25)(H2,21,22,23)/b15-10+
InChIKeyFRRDOMJIBSXIKE-XNTDXEJSSA-N
MW456.32 g/mol
LogP3.61
Rot. Bonds11

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

[(E)-4-[(3-benzoylphenyl)methoxy]-3-methylbut-2-enyl] phosphono hydrogen phosphate (PubChem CID 10582657) has the molecular formula C19H22O9P2 and a molecular weight of 456.32 g/mol. Its IUPAC name is [(E)-4-[(3-benzoylphenyl)methoxy]-3-methylbut-2-enyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(E)-4-[(3-benzoylphenyl)methoxy]-3-methylbut-2-enyl] phosphono hydrogen phosphate
PubChem CID10582657
Molecular FormulaC19H22O9P2
Molecular Weight456.32 g/mol
Exact Mass456.07
IUPAC Name[(E)-4-[(3-benzoylphenyl)methoxy]-3-methylbut-2-enyl] phosphono hydrogen phosphate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)O)COCc1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C19H22O9P2/c1-15(10-11-27-30(24,25)28-29(21,22)23)13-26-14-16-6-5-9-18(12-16)19(20)17-7-3-2-4-8-17/h2-10,12H,11,13-14H2,1H3,(H,24,25)(H2,21,22,23)/b15-10+
InChIKeyFRRDOMJIBSXIKE-XNTDXEJSSA-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

CID 10004910
CID 10004910
CID 10344637
CID 10344637
CID 135304956
CID 135304956
CID 447473
CID 447473
CID 10837502
CID 10837502
CID 10506560
CID 10506560
CID 44327463
CID 44327463
CID 3085642
CID 3085642
CID 129318293
CID 129318293
CID 89669915
CID 89669915
CID 5462970
CID 5462970
CID 246281
CID 246281

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[(3-benzoylphenyl)methoxy]-3-methylbut-2-enyl] phosphono hydrogen phosphate?
The IUPAC name of [(E)-4-[(3-benzoylphenyl)methoxy]-3-methylbut-2-enyl] phosphono hydrogen phosphate (CID 10582657) is [(E)-4-[(3-benzoylphenyl)methoxy]-3-methylbut-2-enyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(E)-4-[(3-benzoylphenyl)methoxy]-3-methylbut-2-enyl] phosphono hydrogen phosphate?
The canonical SMILES for [(E)-4-[(3-benzoylphenyl)methoxy]-3-methylbut-2-enyl] phosphono hydrogen phosphate is C/C(=C\COP(=O)(O)OP(=O)(O)O)COCc1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of [(E)-4-[(3-benzoylphenyl)methoxy]-3-methylbut-2-enyl] phosphono hydrogen phosphate?
The InChIKey is FRRDOMJIBSXIKE-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H22O9P2/c1-15(10-11-27-30(24,25)28-29(21,22)23)13-26-14-16-6-5-9-18(12-16)19(20)17-7-3-2-4-8-17/h2-10,12H,11,13-14H2,1H3,(H,24,25)(H2,21,22,23)/b15-10+.
What are the key properties of [(E)-4-[(3-benzoylphenyl)methoxy]-3-methylbut-2-enyl] phosphono hydrogen phosphate?
[(E)-4-[(3-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-[(3-benzoylphenyl)methoxy]-3-methylbut-2-enyl] phosphono hydrogen phosphate is sourced from PubChem (CID 10582657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).