1-phenyl-4-prop-1-ynylphosphanylbut-3-yn-1-one

C13H11OP — CID 70994685

IUPAC1-phenyl-4-prop-1-ynylphosphanylbut-3-yn-1-one
SMILESCC#CPC#CCC(=O)c1ccccc1
InChIInChI=1S/C13H11OP/c1-2-10-15-11-6-9-13(14)12-7-4-3-5-8-12/h3-5,7-8,15H,9H2,1H3
InChIKeyFUBSBZGZDKGINC-UHFFFAOYSA-N
MW214.20 g/mol
LogP2.88
Rot. Bonds2

About 1-phenyl-4-prop-1-ynylphosphanylbut-3-yn-1-one

1-phenyl-4-prop-1-ynylphosphanylbut-3-yn-1-one (PubChem CID 70994685) has the molecular formula C13H11OP and a molecular weight of 214.20 g/mol. Its IUPAC name is 1-phenyl-4-prop-1-ynylphosphanylbut-3-yn-1-one.

Molecular Properties

Compound Name1-phenyl-4-prop-1-ynylphosphanylbut-3-yn-1-one
PubChem CID70994685
Molecular FormulaC13H11OP
Molecular Weight214.20 g/mol
Exact Mass214.05
IUPAC Name1-phenyl-4-prop-1-ynylphosphanylbut-3-yn-1-one
SMILESCC#CPC#CCC(=O)c1ccccc1
InChIInChI=1S/C13H11OP/c1-2-10-15-11-6-9-13(14)12-7-4-3-5-8-12/h3-5,7-8,15H,9H2,1H3
InChIKeyFUBSBZGZDKGINC-UHFFFAOYSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.20
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-phenyl-4-prop-1-ynylphosphanylbut-3-yn-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenylhepta-3,5-diyn-1-one
CID 175135621
4-cyclopropyl-1-phenylbut-3-yn-1-one
CID 102275146
CID 88763605
CID 88763605
1-(3-bromophenyl)pent-3-yn-1-one
CID 62310173
1-(4-tert-butylphenyl)pent-3-yn-1-one
CID 114964877
CID 173152165
CID 173152165
1-phenyl(111C)propan-1-one
CID 11159350
4-(4-ethoxyphenyl)-1-phenylbut-3-yn-1-one
CID 141403546
N-phenacylacetonitrilium
CID 134891497
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1-phenylpropan-1-one;zirconium
CID 173295106

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-prop-1-ynylphosphanylbut-3-yn-1-one?
The IUPAC name of 1-phenyl-4-prop-1-ynylphosphanylbut-3-yn-1-one (CID 70994685) is 1-phenyl-4-prop-1-ynylphosphanylbut-3-yn-1-one.
What is the SMILES notation for 1-phenyl-4-prop-1-ynylphosphanylbut-3-yn-1-one?
The canonical SMILES for 1-phenyl-4-prop-1-ynylphosphanylbut-3-yn-1-one is CC#CPC#CCC(=O)c1ccccc1.
What is the InChIKey of 1-phenyl-4-prop-1-ynylphosphanylbut-3-yn-1-one?
The InChIKey is FUBSBZGZDKGINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11OP/c1-2-10-15-11-6-9-13(14)12-7-4-3-5-8-12/h3-5,7-8,15H,9H2,1H3.
What are the key properties of 1-phenyl-4-prop-1-ynylphosphanylbut-3-yn-1-one?
1-phenyl-4-prop-1-ynylphosphanylbut-3-yn-1-one has a molecular weight of 214.20 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-prop-1-ynylphosphanylbut-3-yn-1-one is sourced from PubChem (CID 70994685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).