(2,5-dihydroxypyrrol-1-yl) 2-diphenylphosphanylbenzoate

C23H18NO4P — CID 91021423

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-diphenylphosphanylbenzoate
SMILESO=C(On1c(O)ccc1O)c1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18NO4P/c25-21-15-16-22(26)24(21)28-23(27)19-13-7-8-14-20(19)29(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-16,25-26H
InChIKeyAYMKXIQLEWZVMU-UHFFFAOYSA-N
MW403.37 g/mol
LogP2.93
Rot. Bonds5

About (2,5-dihydroxypyrrol-1-yl) 2-diphenylphosphanylbenzoate

(2,5-dihydroxypyrrol-1-yl) 2-diphenylphosphanylbenzoate (PubChem CID 91021423) has the molecular formula C23H18NO4P and a molecular weight of 403.37 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-diphenylphosphanylbenzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-diphenylphosphanylbenzoate
PubChem CID91021423
Molecular FormulaC23H18NO4P
Molecular Weight403.37 g/mol
Exact Mass403.10
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-diphenylphosphanylbenzoate
SMILESO=C(On1c(O)ccc1O)c1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18NO4P/c25-21-15-16-22(26)24(21)28-23(27)19-13-7-8-14-20(19)29(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-16,25-26H
InChIKeyAYMKXIQLEWZVMU-UHFFFAOYSA-N
XLogP2.93
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-diphenylphosphanylbenzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-diphenylphosphanylbenzoate (CID 91021423) is (2,5-dihydroxypyrrol-1-yl) 2-diphenylphosphanylbenzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-diphenylphosphanylbenzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-diphenylphosphanylbenzoate is O=C(On1c(O)ccc1O)c1ccccc1P(c1ccccc1)c1ccccc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-diphenylphosphanylbenzoate?
The InChIKey is AYMKXIQLEWZVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18NO4P/c25-21-15-16-22(26)24(21)28-23(27)19-13-7-8-14-20(19)29(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-16,25-26H.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-diphenylphosphanylbenzoate?
(2,5-dihydroxypyrrol-1-yl) 2-diphenylphosphanylbenzoate has a molecular weight of 403.37 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-diphenylphosphanylbenzoate is sourced from PubChem (CID 91021423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).