1-but-2-enoxy-3-(triphenyl-λ5-phosphanylidene)propan-2-one

C25H25O2P — CID 71324829

IUPAC1-but-2-enoxy-3-(triphenyl-λ5-phosphanylidene)propan-2-one
SMILESCC=CCOCC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25O2P/c1-2-3-19-27-20-22(26)21-28(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h2-18,21H,19-20H2,1H3
InChIKeyPQWWBFHTGSHFIK-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.94
Rot. Bonds8

About 1-but-2-enoxy-3-(triphenyl-λ5-phosphanylidene)propan-2-one

1-but-2-enoxy-3-(triphenyl-λ5-phosphanylidene)propan-2-one (PubChem CID 71324829) has the molecular formula C25H25O2P and a molecular weight of 388.45 g/mol. Its IUPAC name is 1-but-2-enoxy-3-(triphenyl-λ5-phosphanylidene)propan-2-one.

Molecular Properties

Compound Name1-but-2-enoxy-3-(triphenyl-λ5-phosphanylidene)propan-2-one
PubChem CID71324829
Molecular FormulaC25H25O2P
Molecular Weight388.45 g/mol
Exact Mass388.16
IUPAC Name1-but-2-enoxy-3-(triphenyl-λ5-phosphanylidene)propan-2-one
SMILESCC=CCOCC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25O2P/c1-2-3-19-27-20-22(26)21-28(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h2-18,21H,19-20H2,1H3
InChIKeyPQWWBFHTGSHFIK-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-2-enoxy-3-(triphenyl-λ5-phosphanylidene)propan-2-one?
The IUPAC name of 1-but-2-enoxy-3-(triphenyl-λ5-phosphanylidene)propan-2-one (CID 71324829) is 1-but-2-enoxy-3-(triphenyl-λ5-phosphanylidene)propan-2-one.
What is the SMILES notation for 1-but-2-enoxy-3-(triphenyl-λ5-phosphanylidene)propan-2-one?
The canonical SMILES for 1-but-2-enoxy-3-(triphenyl-λ5-phosphanylidene)propan-2-one is CC=CCOCC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-but-2-enoxy-3-(triphenyl-λ5-phosphanylidene)propan-2-one?
The InChIKey is PQWWBFHTGSHFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25O2P/c1-2-3-19-27-20-22(26)21-28(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h2-18,21H,19-20H2,1H3.
What are the key properties of 1-but-2-enoxy-3-(triphenyl-λ5-phosphanylidene)propan-2-one?
1-but-2-enoxy-3-(triphenyl-λ5-phosphanylidene)propan-2-one has a molecular weight of 388.45 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enoxy-3-(triphenyl-λ5-phosphanylidene)propan-2-one is sourced from PubChem (CID 71324829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).