2-chloro-2-diethoxyphosphoryl-2-phenylacetaldehyde

C12H16ClO4P — CID 11162104

IUPAC2-chloro-2-diethoxyphosphoryl-2-phenylacetaldehyde
SMILESCCOP(=O)(OCC)C(Cl)(C=O)c1ccccc1
InChIInChI=1S/C12H16ClO4P/c1-3-16-18(15,17-4-2)12(13,10-14)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
InChIKeyYBYRGBYECIGPCM-UHFFFAOYSA-N
MW290.68 g/mol
LogP3.54
Rot. Bonds7

About 2-chloro-2-diethoxyphosphoryl-2-phenylacetaldehyde

2-chloro-2-diethoxyphosphoryl-2-phenylacetaldehyde (PubChem CID 11162104) has the molecular formula C12H16ClO4P and a molecular weight of 290.68 g/mol. Its IUPAC name is 2-chloro-2-diethoxyphosphoryl-2-phenylacetaldehyde.

Molecular Properties

Compound Name2-chloro-2-diethoxyphosphoryl-2-phenylacetaldehyde
PubChem CID11162104
Molecular FormulaC12H16ClO4P
Molecular Weight290.68 g/mol
Exact Mass290.05
IUPAC Name2-chloro-2-diethoxyphosphoryl-2-phenylacetaldehyde
SMILESCCOP(=O)(OCC)C(Cl)(C=O)c1ccccc1
InChIInChI=1S/C12H16ClO4P/c1-3-16-18(15,17-4-2)12(13,10-14)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
InChIKeyYBYRGBYECIGPCM-UHFFFAOYSA-N
XLogP3.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.68
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[bis(diethoxyphosphoryl)-phenylmethyl]formamide
CID 132564098
(2,2-dichloro-2-diethoxyphosphorylethyl)benzene
CID 11141450
2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile
CID 15446190
2-diethoxyphosphoryl-N-hydroxy-2,2-diphenylacetonitrilium
CID 163989684
1-diethoxyphosphoryl-1-phenyldodecan-1-ol
CID 135062703
(1S)-1-(4-chlorophenyl)-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine
CID 135031831
1-diethoxyphosphoryl-N-hydroxy-1,1-diphenylpropan-2-imine oxide
CID 10068150
1,1-bis(diethoxyphosphoryl)-2-phenylethanol
CID 10340585
(NE)-N-(1-diethoxyphosphoryl-1-ethoxy-1-phenylpropan-2-ylidene)hydroxylamine
CID 10065135
(1R)-1-diethoxyphosphoryl-1-naphthalen-2-ylethanol
CID 15260930
1-[diethoxyphosphoryl(difluoro)methyl]-4-methoxybenzene
CID 15272442
4-[diethoxyphosphoryl(difluoro)methyl]aniline;hydrochloride
CID 21088749

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-diethoxyphosphoryl-2-phenylacetaldehyde?
The IUPAC name of 2-chloro-2-diethoxyphosphoryl-2-phenylacetaldehyde (CID 11162104) is 2-chloro-2-diethoxyphosphoryl-2-phenylacetaldehyde.
What is the SMILES notation for 2-chloro-2-diethoxyphosphoryl-2-phenylacetaldehyde?
The canonical SMILES for 2-chloro-2-diethoxyphosphoryl-2-phenylacetaldehyde is CCOP(=O)(OCC)C(Cl)(C=O)c1ccccc1.
What is the InChIKey of 2-chloro-2-diethoxyphosphoryl-2-phenylacetaldehyde?
The InChIKey is YBYRGBYECIGPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClO4P/c1-3-16-18(15,17-4-2)12(13,10-14)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3.
What are the key properties of 2-chloro-2-diethoxyphosphoryl-2-phenylacetaldehyde?
2-chloro-2-diethoxyphosphoryl-2-phenylacetaldehyde has a molecular weight of 290.68 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-diethoxyphosphoryl-2-phenylacetaldehyde is sourced from PubChem (CID 11162104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).