(1-anilino-3-ethoxy-3-oxoprop-1-en-2-yl)-triphenylphosphanium

C29H27NO2P+ — CID 102222732

IUPAC(1-anilino-3-ethoxy-3-oxoprop-1-en-2-yl)-triphenylphosphanium
SMILESCCOC(=O)C(=CNc1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26NO2P/c1-2-32-29(31)28(23-30-24-15-7-3-8-16-24)33(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-23H,2H2,1H3/p+1
InChIKeyCPSWFUCDLPKPOU-UHFFFAOYSA-O
MW452.51 g/mol
LogP5.50
Rot. Bonds8

About (1-anilino-3-ethoxy-3-oxoprop-1-en-2-yl)-triphenylphosphanium

(1-anilino-3-ethoxy-3-oxoprop-1-en-2-yl)-triphenylphosphanium (PubChem CID 102222732) has the molecular formula C29H27NO2P+ and a molecular weight of 452.51 g/mol. Its IUPAC name is (1-anilino-3-ethoxy-3-oxoprop-1-en-2-yl)-triphenylphosphanium.

Molecular Properties

Compound Name(1-anilino-3-ethoxy-3-oxoprop-1-en-2-yl)-triphenylphosphanium
PubChem CID102222732
Molecular FormulaC29H27NO2P+
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name(1-anilino-3-ethoxy-3-oxoprop-1-en-2-yl)-triphenylphosphanium
SMILESCCOC(=O)C(=CNc1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26NO2P/c1-2-32-29(31)28(23-30-24-15-7-3-8-16-24)33(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-23H,2H2,1H3/p+1
InChIKeyCPSWFUCDLPKPOU-UHFFFAOYSA-O
XLogP5.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-anilino-3-ethoxy-3-oxoprop-1-en-2-yl)-triphenylphosphanium?
The IUPAC name of (1-anilino-3-ethoxy-3-oxoprop-1-en-2-yl)-triphenylphosphanium (CID 102222732) is (1-anilino-3-ethoxy-3-oxoprop-1-en-2-yl)-triphenylphosphanium.
What is the SMILES notation for (1-anilino-3-ethoxy-3-oxoprop-1-en-2-yl)-triphenylphosphanium?
The canonical SMILES for (1-anilino-3-ethoxy-3-oxoprop-1-en-2-yl)-triphenylphosphanium is CCOC(=O)C(=CNc1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1-anilino-3-ethoxy-3-oxoprop-1-en-2-yl)-triphenylphosphanium?
The InChIKey is CPSWFUCDLPKPOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H26NO2P/c1-2-32-29(31)28(23-30-24-15-7-3-8-16-24)33(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-23H,2H2,1H3/p+1.
What are the key properties of (1-anilino-3-ethoxy-3-oxoprop-1-en-2-yl)-triphenylphosphanium?
(1-anilino-3-ethoxy-3-oxoprop-1-en-2-yl)-triphenylphosphanium has a molecular weight of 452.51 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-anilino-3-ethoxy-3-oxoprop-1-en-2-yl)-triphenylphosphanium is sourced from PubChem (CID 102222732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).