hydroxy-oxo-[(E)-3-phenyl-3-(tritylamino)prop-1-enoxy]phosphanium

C28H25NO3P+ — CID 175512392

IUPAChydroxy-oxo-[(E)-3-phenyl-3-(tritylamino)prop-1-enoxy]phosphanium
SMILESO=[P+](O)O/C=C/C(NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24NO3P/c30-33(31)32-22-21-27(23-13-5-1-6-14-23)29-28(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-22,27,29H/p+1/b22-21+
InChIKeyPUCJPQOMYNNIOJ-QURGRASLSA-O
MW454.49 g/mol
LogP6.49
Rot. Bonds9

About hydroxy-oxo-[(E)-3-phenyl-3-(tritylamino)prop-1-enoxy]phosphanium

hydroxy-oxo-[(E)-3-phenyl-3-(tritylamino)prop-1-enoxy]phosphanium (PubChem CID 175512392) has the molecular formula C28H25NO3P+ and a molecular weight of 454.49 g/mol. Its IUPAC name is hydroxy-oxo-[(E)-3-phenyl-3-(tritylamino)prop-1-enoxy]phosphanium.

Molecular Properties

Compound Namehydroxy-oxo-[(E)-3-phenyl-3-(tritylamino)prop-1-enoxy]phosphanium
PubChem CID175512392
Molecular FormulaC28H25NO3P+
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Namehydroxy-oxo-[(E)-3-phenyl-3-(tritylamino)prop-1-enoxy]phosphanium
SMILESO=[P+](O)O/C=C/C(NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24NO3P/c30-33(31)32-22-21-27(23-13-5-1-6-14-23)29-28(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-22,27,29H/p+1/b22-21+
InChIKeyPUCJPQOMYNNIOJ-QURGRASLSA-O
XLogP6.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(3R)-2-oxo-3-phenyl-3-(tritylamino)propanoic acid
CID 142671764
benzhydryloxy-hydroxy-oxophosphanium
CID 66793238
(2S)-2-(tritylamino)propanal
CID 11723234
(E,2S,5S)-1,6-bis(phenylmethoxy)-2-N,5-N-ditritylhex-3-ene-2,5-diamine
CID 71714200
2-acetamido-2-(tritylamino)acetic acid
CID 57262896
(2R)-4-methoxy-2-(tritylamino)butanoic acid
CID 51341708
2-(tritylamino)pentanoic acid
CID 70010724
1-(tritylamino)ethylphosphonic acid
CID 150279074
(2R)-3-methyl-2-(tritylamino)butanoic acid
CID 40522874
(2S)-3-methyl-2-(tritylamino)butanal
CID 139696692
(2S)-3-oxo-2-(tritylamino)butanoic acid
CID 67931409
methyl (3S)-3-hydroxy-2-(tritylamino)butanoate
CID 59698250

Frequently Asked Questions

What is the IUPAC name of hydroxy-oxo-[(E)-3-phenyl-3-(tritylamino)prop-1-enoxy]phosphanium?
The IUPAC name of hydroxy-oxo-[(E)-3-phenyl-3-(tritylamino)prop-1-enoxy]phosphanium (CID 175512392) is hydroxy-oxo-[(E)-3-phenyl-3-(tritylamino)prop-1-enoxy]phosphanium.
What is the SMILES notation for hydroxy-oxo-[(E)-3-phenyl-3-(tritylamino)prop-1-enoxy]phosphanium?
The canonical SMILES for hydroxy-oxo-[(E)-3-phenyl-3-(tritylamino)prop-1-enoxy]phosphanium is O=[P+](O)O/C=C/C(NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of hydroxy-oxo-[(E)-3-phenyl-3-(tritylamino)prop-1-enoxy]phosphanium?
The InChIKey is PUCJPQOMYNNIOJ-QURGRASLSA-O. The full InChI is InChI=1S/C28H24NO3P/c30-33(31)32-22-21-27(23-13-5-1-6-14-23)29-28(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-22,27,29H/p+1/b22-21+.
What are the key properties of hydroxy-oxo-[(E)-3-phenyl-3-(tritylamino)prop-1-enoxy]phosphanium?
hydroxy-oxo-[(E)-3-phenyl-3-(tritylamino)prop-1-enoxy]phosphanium has a molecular weight of 454.49 g/mol, XLogP of 6.49, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-oxo-[(E)-3-phenyl-3-(tritylamino)prop-1-enoxy]phosphanium is sourced from PubChem (CID 175512392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).