[(1S)-4-chloro-4-diethoxyphosphoryl-1-(furan-2-yl)-3-oxobutyl] butanoate

C16H24ClO7P — CID 23421874

IUPAC[(1S)-4-chloro-4-diethoxyphosphoryl-1-(furan-2-yl)-3-oxobutyl] butanoate
SMILESCCCC(=O)O[C@@H](CC(=O)C(Cl)P(=O)(OCC)OCC)c1ccco1
InChIInChI=1S/C16H24ClO7P/c1-4-8-15(19)24-14(13-9-7-10-21-13)11-12(18)16(17)25(20,22-5-2)23-6-3/h7,9-10,14,16H,4-6,8,11H2,1-3H3/t14-,16?/m0/s1
InChIKeyFVGYOBAUDSIRRT-LBAUFKAWSA-N
MW394.79 g/mol
LogP4.45
Rot. Bonds12

About [(1S)-4-chloro-4-diethoxyphosphoryl-1-(furan-2-yl)-3-oxobutyl] butanoate

[(1S)-4-chloro-4-diethoxyphosphoryl-1-(furan-2-yl)-3-oxobutyl] butanoate (PubChem CID 23421874) has the molecular formula C16H24ClO7P and a molecular weight of 394.79 g/mol. Its IUPAC name is [(1S)-4-chloro-4-diethoxyphosphoryl-1-(furan-2-yl)-3-oxobutyl] butanoate.

Molecular Properties

Compound Name[(1S)-4-chloro-4-diethoxyphosphoryl-1-(furan-2-yl)-3-oxobutyl] butanoate
PubChem CID23421874
Molecular FormulaC16H24ClO7P
Molecular Weight394.79 g/mol
Exact Mass394.09
IUPAC Name[(1S)-4-chloro-4-diethoxyphosphoryl-1-(furan-2-yl)-3-oxobutyl] butanoate
SMILESCCCC(=O)O[C@@H](CC(=O)C(Cl)P(=O)(OCC)OCC)c1ccco1
InChIInChI=1S/C16H24ClO7P/c1-4-8-15(19)24-14(13-9-7-10-21-13)11-12(18)16(17)25(20,22-5-2)23-6-3/h7,9-10,14,16H,4-6,8,11H2,1-3H3/t14-,16?/m0/s1
InChIKeyFVGYOBAUDSIRRT-LBAUFKAWSA-N
XLogP4.45
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.79
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-ethoxy-1-(furan-2-yl)-3-oxopropyl] butanoate
CID 11299776
[(1S)-3-ethoxy-1-(furan-2-yl)-3-oxopropyl] butanoate
CID 11379796
ethyl 3-acetyloxy-3-(furan-2-yl)propanoate
CID 13173231
diethyl 2-[diethoxyphosphoryl(furan-2-yl)methyl]propanedioate;hydrate
CID 52997745
2-[diethoxyphosphoryl(ethoxy)methyl]furan
CID 71381055
1-chloro-1-diethoxyphosphorylbutan-2-one
CID 13428109
1-(furan-2-yl)but-3-enyl pentadecanoate
CID 142804993
(4R)-1-chloro-1-diethoxyphosphoryl-4-hydroxyhex-5-en-2-one
CID 23421864
4-chloro-4-(furan-2-yl)butan-2-one
CID 70536237
diethyl 2-[(1S)-1-(furan-2-yl)-3-oxobutyl]propanedioate
CID 12966059
ethyl 2-diethoxyphosphoryl-3-(furan-2-yl)-3-oxopropanoate
CID 10591620
(1S)-2-diethoxyphosphoryl-1-(furan-2-yl)ethanol
CID 11299626

Frequently Asked Questions

What is the IUPAC name of [(1S)-4-chloro-4-diethoxyphosphoryl-1-(furan-2-yl)-3-oxobutyl] butanoate?
The IUPAC name of [(1S)-4-chloro-4-diethoxyphosphoryl-1-(furan-2-yl)-3-oxobutyl] butanoate (CID 23421874) is [(1S)-4-chloro-4-diethoxyphosphoryl-1-(furan-2-yl)-3-oxobutyl] butanoate.
What is the SMILES notation for [(1S)-4-chloro-4-diethoxyphosphoryl-1-(furan-2-yl)-3-oxobutyl] butanoate?
The canonical SMILES for [(1S)-4-chloro-4-diethoxyphosphoryl-1-(furan-2-yl)-3-oxobutyl] butanoate is CCCC(=O)O[C@@H](CC(=O)C(Cl)P(=O)(OCC)OCC)c1ccco1.
What is the InChIKey of [(1S)-4-chloro-4-diethoxyphosphoryl-1-(furan-2-yl)-3-oxobutyl] butanoate?
The InChIKey is FVGYOBAUDSIRRT-LBAUFKAWSA-N. The full InChI is InChI=1S/C16H24ClO7P/c1-4-8-15(19)24-14(13-9-7-10-21-13)11-12(18)16(17)25(20,22-5-2)23-6-3/h7,9-10,14,16H,4-6,8,11H2,1-3H3/t14-,16?/m0/s1.
What are the key properties of [(1S)-4-chloro-4-diethoxyphosphoryl-1-(furan-2-yl)-3-oxobutyl] butanoate?
[(1S)-4-chloro-4-diethoxyphosphoryl-1-(furan-2-yl)-3-oxobutyl] butanoate has a molecular weight of 394.79 g/mol, XLogP of 4.45, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-4-chloro-4-diethoxyphosphoryl-1-(furan-2-yl)-3-oxobutyl] butanoate is sourced from PubChem (CID 23421874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).