[2-oxo-2-[(1-oxo-1-phenylmethoxypropan-2-yl)-prop-2-enoxyamino]ethyl]-triphenylphosphanium bromide

C33H33BrNO4P — CID 87974328

IUPAC[2-oxo-2-[(1-oxo-1-phenylmethoxypropan-2-yl)-prop-2-enoxyamino]ethyl]-triphenylphosphanium bromide
SMILESC=CCON(C(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C(=O)OCc1ccccc1.[Br-]
InChIInChI=1S/C33H33NO4P.BrH/c1-3-24-38-34(27(2)33(36)37-25-28-16-8-4-9-17-28)32(35)26-39(29-18-10-5-11-19-29,30-20-12-6-13-21-30)31-22-14-7-15-23-31;/h3-23,27H,1,24-26H2,2H3;1H/q+1;/p-1
InChIKeyZBFDIDIOMDGUMR-UHFFFAOYSA-M
MW618.51 g/mol
LogP2.06
Rot. Bonds12

About [2-oxo-2-[(1-oxo-1-phenylmethoxypropan-2-yl)-prop-2-enoxyamino]ethyl]-triphenylphosphanium bromide

[2-oxo-2-[(1-oxo-1-phenylmethoxypropan-2-yl)-prop-2-enoxyamino]ethyl]-triphenylphosphanium bromide (PubChem CID 87974328) has the molecular formula C33H33BrNO4P and a molecular weight of 618.51 g/mol. Its IUPAC name is [2-oxo-2-[(1-oxo-1-phenylmethoxypropan-2-yl)-prop-2-enoxyamino]ethyl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[2-oxo-2-[(1-oxo-1-phenylmethoxypropan-2-yl)-prop-2-enoxyamino]ethyl]-triphenylphosphanium bromide
PubChem CID87974328
Molecular FormulaC33H33BrNO4P
Molecular Weight618.51 g/mol
Exact Mass617.13
IUPAC Name[2-oxo-2-[(1-oxo-1-phenylmethoxypropan-2-yl)-prop-2-enoxyamino]ethyl]-triphenylphosphanium bromide
SMILESC=CCON(C(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C(=O)OCc1ccccc1.[Br-]
InChIInChI=1S/C33H33NO4P.BrH/c1-3-24-38-34(27(2)33(36)37-25-28-16-8-4-9-17-28)32(35)26-39(29-18-10-5-11-19-29,30-20-12-6-13-21-30)31-22-14-7-15-23-31;/h3-23,27H,1,24-26H2,2H3;1H/q+1;/p-1
InChIKeyZBFDIDIOMDGUMR-UHFFFAOYSA-M
XLogP2.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.51
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1-oxo-1-phenylmethoxypropan-2-yl)-prop-2-enoxyamino]ethyl]-triphenylphosphanium bromide?
The IUPAC name of [2-oxo-2-[(1-oxo-1-phenylmethoxypropan-2-yl)-prop-2-enoxyamino]ethyl]-triphenylphosphanium bromide (CID 87974328) is [2-oxo-2-[(1-oxo-1-phenylmethoxypropan-2-yl)-prop-2-enoxyamino]ethyl]-triphenylphosphanium bromide.
What is the SMILES notation for [2-oxo-2-[(1-oxo-1-phenylmethoxypropan-2-yl)-prop-2-enoxyamino]ethyl]-triphenylphosphanium bromide?
The canonical SMILES for [2-oxo-2-[(1-oxo-1-phenylmethoxypropan-2-yl)-prop-2-enoxyamino]ethyl]-triphenylphosphanium bromide is C=CCON(C(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C(=O)OCc1ccccc1.[Br-].
What is the InChIKey of [2-oxo-2-[(1-oxo-1-phenylmethoxypropan-2-yl)-prop-2-enoxyamino]ethyl]-triphenylphosphanium bromide?
The InChIKey is ZBFDIDIOMDGUMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H33NO4P.BrH/c1-3-24-38-34(27(2)33(36)37-25-28-16-8-4-9-17-28)32(35)26-39(29-18-10-5-11-19-29,30-20-12-6-13-21-30)31-22-14-7-15-23-31;/h3-23,27H,1,24-26H2,2H3;1H/q+1;/p-1.
What are the key properties of [2-oxo-2-[(1-oxo-1-phenylmethoxypropan-2-yl)-prop-2-enoxyamino]ethyl]-triphenylphosphanium bromide?
[2-oxo-2-[(1-oxo-1-phenylmethoxypropan-2-yl)-prop-2-enoxyamino]ethyl]-triphenylphosphanium bromide has a molecular weight of 618.51 g/mol, XLogP of 2.06, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1-oxo-1-phenylmethoxypropan-2-yl)-prop-2-enoxyamino]ethyl]-triphenylphosphanium bromide is sourced from PubChem (CID 87974328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).