2-dimethoxyphosphoryl-1-(3-prop-1-enylphenyl)ethanone

C13H17O4P — CID 91051166

IUPAC2-dimethoxyphosphoryl-1-(3-prop-1-enylphenyl)ethanone
SMILESCC=Cc1cccc(C(=O)CP(=O)(OC)OC)c1
InChIInChI=1S/C13H17O4P/c1-4-6-11-7-5-8-12(9-11)13(14)10-18(15,16-2)17-3/h4-9H,10H2,1-3H3
InChIKeyIWJFCIDKMZDIGH-UHFFFAOYSA-N
MW268.25 g/mol
LogP3.39
Rot. Bonds6

About 2-dimethoxyphosphoryl-1-(3-prop-1-enylphenyl)ethanone

2-dimethoxyphosphoryl-1-(3-prop-1-enylphenyl)ethanone (PubChem CID 91051166) has the molecular formula C13H17O4P and a molecular weight of 268.25 g/mol. Its IUPAC name is 2-dimethoxyphosphoryl-1-(3-prop-1-enylphenyl)ethanone.

Molecular Properties

Compound Name2-dimethoxyphosphoryl-1-(3-prop-1-enylphenyl)ethanone
PubChem CID91051166
Molecular FormulaC13H17O4P
Molecular Weight268.25 g/mol
Exact Mass268.09
IUPAC Name2-dimethoxyphosphoryl-1-(3-prop-1-enylphenyl)ethanone
SMILESCC=Cc1cccc(C(=O)CP(=O)(OC)OC)c1
InChIInChI=1S/C13H17O4P/c1-4-6-11-7-5-8-12(9-11)13(14)10-18(15,16-2)17-3/h4-9H,10H2,1-3H3
InChIKeyIWJFCIDKMZDIGH-UHFFFAOYSA-N
XLogP3.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-1-(3-prop-1-enylphenyl)ethanone
CID 70610552
3-prop-1-enylbenzamide
CID 70146317
1-(3-bromo-4-methylphenyl)-2-dimethoxyphosphorylethanone
CID 87999428
2-dimethoxyphosphoryl-1-(4-fluorophenyl)ethanone
CID 11149268
methyl 3-hydroxy-2-(3-prop-1-enylbenzoyl)benzoate
CID 142641908
(E)-1-dimethoxyphosphoryl-3-methyl-6-phenylhex-5-en-2-one
CID 129208127
4-(2-dimethoxyphosphorylacetyl)benzonitrile
CID 132542242
methyl 3-[(E)-2-(furan-3-yl)ethenyl]benzoate
CID 102437216
3-(2-methoxyethenyl)benzoic acid
CID 70467435
benzylbenzene;1-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylbenzene
CID 142453326
methyl 3-(2-methoxyethenyl)benzoate
CID 67019210
1-[3-(4-bromobut-1-enyl)phenyl]propan-1-one
CID 170497739

Frequently Asked Questions

What is the IUPAC name of 2-dimethoxyphosphoryl-1-(3-prop-1-enylphenyl)ethanone?
The IUPAC name of 2-dimethoxyphosphoryl-1-(3-prop-1-enylphenyl)ethanone (CID 91051166) is 2-dimethoxyphosphoryl-1-(3-prop-1-enylphenyl)ethanone.
What is the SMILES notation for 2-dimethoxyphosphoryl-1-(3-prop-1-enylphenyl)ethanone?
The canonical SMILES for 2-dimethoxyphosphoryl-1-(3-prop-1-enylphenyl)ethanone is CC=Cc1cccc(C(=O)CP(=O)(OC)OC)c1.
What is the InChIKey of 2-dimethoxyphosphoryl-1-(3-prop-1-enylphenyl)ethanone?
The InChIKey is IWJFCIDKMZDIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17O4P/c1-4-6-11-7-5-8-12(9-11)13(14)10-18(15,16-2)17-3/h4-9H,10H2,1-3H3.
What are the key properties of 2-dimethoxyphosphoryl-1-(3-prop-1-enylphenyl)ethanone?
2-dimethoxyphosphoryl-1-(3-prop-1-enylphenyl)ethanone has a molecular weight of 268.25 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethoxyphosphoryl-1-(3-prop-1-enylphenyl)ethanone is sourced from PubChem (CID 91051166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).