1-(1,3-benzodioxol-5-yl)-3-phenylphosphanylpropan-2-one

C16H15O3P — CID 158526920

IUPAC1-(1,3-benzodioxol-5-yl)-3-phenylphosphanylpropan-2-one
SMILESO=C(CPc1ccccc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H15O3P/c17-13(10-20-14-4-2-1-3-5-14)8-12-6-7-15-16(9-12)19-11-18-15/h1-7,9,20H,8,10-11H2
InChIKeyPLIKUTXUPRRGJX-UHFFFAOYSA-N
MW286.27 g/mol
LogP2.53
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-phenylphosphanylpropan-2-one

1-(1,3-benzodioxol-5-yl)-3-phenylphosphanylpropan-2-one (PubChem CID 158526920) has the molecular formula C16H15O3P and a molecular weight of 286.27 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-phenylphosphanylpropan-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-phenylphosphanylpropan-2-one
PubChem CID158526920
Molecular FormulaC16H15O3P
Molecular Weight286.27 g/mol
Exact Mass286.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-phenylphosphanylpropan-2-one
SMILESO=C(CPc1ccccc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H15O3P/c17-13(10-20-14-4-2-1-3-5-14)8-12-6-7-15-16(9-12)19-11-18-15/h1-7,9,20H,8,10-11H2
InChIKeyPLIKUTXUPRRGJX-UHFFFAOYSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
3-(1,3-benzodioxol-5-yl)-2-sulfanylidenepropanoic acid
CID 601441
benzyl 3-(1,3-benzodioxol-5-yl)-2-oxopropanoate
CID 134392561
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
N-(1,3-benzodioxol-5-ylmethyl)-N-benzylhydroxylamine
CID 86077029
2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]acetic acid
CID 82291803
2-(1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)acetamide
CID 110767409
N-benzhydryl-3-(1,3-benzodioxol-5-yl)propanamide
CID 51276777
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2,2-triphenylacetamide
CID 11774905
2-(1,3-benzodioxol-5-yl)-N',N'-dimethylacetohydrazide
CID 116847425
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethoxyphenyl)propan-2-one
CID 46830515

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-phenylphosphanylpropan-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-phenylphosphanylpropan-2-one (CID 158526920) is 1-(1,3-benzodioxol-5-yl)-3-phenylphosphanylpropan-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-phenylphosphanylpropan-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-phenylphosphanylpropan-2-one is O=C(CPc1ccccc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-phenylphosphanylpropan-2-one?
The InChIKey is PLIKUTXUPRRGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15O3P/c17-13(10-20-14-4-2-1-3-5-14)8-12-6-7-15-16(9-12)19-11-18-15/h1-7,9,20H,8,10-11H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-phenylphosphanylpropan-2-one?
1-(1,3-benzodioxol-5-yl)-3-phenylphosphanylpropan-2-one has a molecular weight of 286.27 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-phenylphosphanylpropan-2-one is sourced from PubChem (CID 158526920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).