[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium

C23H22O2P+ — CID 59950522

IUPAC[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium
SMILESCCOC(=O)/C=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22O2P/c1-2-25-23(24)18-19-26(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-19H,2H2,1H3/q+1/b19-18+
InChIKeyQWKAVZRQCBANHN-VHEBQXMUSA-N
MW361.40 g/mol
LogP4.06
Rot. Bonds6

About [(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium

[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium (PubChem CID 59950522) has the molecular formula C23H22O2P+ and a molecular weight of 361.40 g/mol. Its IUPAC name is [(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium
PubChem CID59950522
Molecular FormulaC23H22O2P+
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium
SMILESCCOC(=O)/C=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22O2P/c1-2-25-23(24)18-19-26(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-19H,2H2,1H3/q+1/b19-18+
InChIKeyQWKAVZRQCBANHN-VHEBQXMUSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-5-ethenoxy-4-phenylpent-2-enoate
CID 102022005
ethyl (Z)-3-diphenylphosphanylprop-2-enoate
CID 10826890
ethyl (E,4S)-4-anilino-5-methylhex-2-enoate
CID 177465792
ethyl (E)-6-bromo-4-phenylhex-2-enoate
CID 102293722
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
ethyl (E,4R,5R)-4-benzyl-5-hydroxy-6-oxohept-2-enoate
CID 102450906
ethyl (E)-but-2-enoate;styrene
CID 174773304
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
ethyl (E)-4-(1,3-dioxoisoindol-2-yl)pent-2-enoate
CID 131730024
ethyl (E,5S)-5-amino-5-phenylpent-2-enoate
CID 134945701
ethyl (E)-4-azido-5-hydroxy-5-phenylpent-2-enoate
CID 15205683
ethyl (E)-6-phenyl-4-phenylsulfanylhex-2-enoate
CID 11461564

Frequently Asked Questions

What is the IUPAC name of [(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium?
The IUPAC name of [(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium (CID 59950522) is [(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium.
What is the SMILES notation for [(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium?
The canonical SMILES for [(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium is CCOC(=O)/C=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium?
The InChIKey is QWKAVZRQCBANHN-VHEBQXMUSA-N. The full InChI is InChI=1S/C23H22O2P/c1-2-25-23(24)18-19-26(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-19H,2H2,1H3/q+1/b19-18+.
What are the key properties of [(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium?
[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium has a molecular weight of 361.40 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium is sourced from PubChem (CID 59950522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).