(4-oxo-4-phenylmethoxybut-1-enyl)-triphenylphosphanium bromide

C29H26BrO2P — CID 86753851

IUPAC(4-oxo-4-phenylmethoxybut-1-enyl)-triphenylphosphanium bromide
SMILESO=C(CC=C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OCc1ccccc1.[Br-]
InChIInChI=1S/C29H26O2P.BrH/c30-29(31-24-25-14-5-1-6-15-25)22-13-23-32(26-16-7-2-8-17-26,27-18-9-3-10-19-27)28-20-11-4-12-21-28;/h1-21,23H,22,24H2;1H/q+1;/p-1
InChIKeyJDTOMKCCQJYYRQ-UHFFFAOYSA-M
MW517.40 g/mol
LogP2.63
Rot. Bonds8

About (4-oxo-4-phenylmethoxybut-1-enyl)-triphenylphosphanium bromide

(4-oxo-4-phenylmethoxybut-1-enyl)-triphenylphosphanium bromide (PubChem CID 86753851) has the molecular formula C29H26BrO2P and a molecular weight of 517.40 g/mol. Its IUPAC name is (4-oxo-4-phenylmethoxybut-1-enyl)-triphenylphosphanium bromide.

Molecular Properties

Compound Name(4-oxo-4-phenylmethoxybut-1-enyl)-triphenylphosphanium bromide
PubChem CID86753851
Molecular FormulaC29H26BrO2P
Molecular Weight517.40 g/mol
Exact Mass516.09
IUPAC Name(4-oxo-4-phenylmethoxybut-1-enyl)-triphenylphosphanium bromide
SMILESO=C(CC=C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OCc1ccccc1.[Br-]
InChIInChI=1S/C29H26O2P.BrH/c30-29(31-24-25-14-5-1-6-15-25)22-13-23-32(26-16-7-2-8-17-26,27-18-9-3-10-19-27)28-20-11-4-12-21-28;/h1-21,23H,22,24H2;1H/q+1;/p-1
InChIKeyJDTOMKCCQJYYRQ-UHFFFAOYSA-M
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3E)-hexa-3,5-dienoate
CID 101344578
benzyl but-3-enoate
CID 11019385
(2-oxo-2-phenylmethoxyethyl)azanium
CID 3684791
benzyl (Z)-hept-5-enoate
CID 163975250
benzyl (Z)-4-(2-iodophenyl)but-3-enoate
CID 138748697
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl 2-aminoacetate
CID 122130027
benzyl (Z)-4-fluoropent-3-enoate
CID 102299153
2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid
CID 22986863
benzyl but-3-enoate;1-phenylprop-2-en-1-ol
CID 68773342
benzyl 2-chloroacetate
CID 8786
benzyl 2-aminoacetate;hydrochloride
CID 11701227

Frequently Asked Questions

What is the IUPAC name of (4-oxo-4-phenylmethoxybut-1-enyl)-triphenylphosphanium bromide?
The IUPAC name of (4-oxo-4-phenylmethoxybut-1-enyl)-triphenylphosphanium bromide (CID 86753851) is (4-oxo-4-phenylmethoxybut-1-enyl)-triphenylphosphanium bromide.
What is the SMILES notation for (4-oxo-4-phenylmethoxybut-1-enyl)-triphenylphosphanium bromide?
The canonical SMILES for (4-oxo-4-phenylmethoxybut-1-enyl)-triphenylphosphanium bromide is O=C(CC=C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OCc1ccccc1.[Br-].
What is the InChIKey of (4-oxo-4-phenylmethoxybut-1-enyl)-triphenylphosphanium bromide?
The InChIKey is JDTOMKCCQJYYRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H26O2P.BrH/c30-29(31-24-25-14-5-1-6-15-25)22-13-23-32(26-16-7-2-8-17-26,27-18-9-3-10-19-27)28-20-11-4-12-21-28;/h1-21,23H,22,24H2;1H/q+1;/p-1.
What are the key properties of (4-oxo-4-phenylmethoxybut-1-enyl)-triphenylphosphanium bromide?
(4-oxo-4-phenylmethoxybut-1-enyl)-triphenylphosphanium bromide has a molecular weight of 517.40 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-4-phenylmethoxybut-1-enyl)-triphenylphosphanium bromide is sourced from PubChem (CID 86753851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).