4-chloro-5-(chloromethyl)-3-diethoxyphosphoryl-5-methylfuran-2-one

C10H15Cl2O5P — CID 134932179

IUPAC4-chloro-5-(chloromethyl)-3-diethoxyphosphoryl-5-methylfuran-2-one
SMILESCCOP(=O)(OCC)C1=C(Cl)C(C)(CCl)OC1=O
InChIInChI=1S/C10H15Cl2O5P/c1-4-15-18(14,16-5-2)7-8(12)10(3,6-11)17-9(7)13/h4-6H2,1-3H3
InChIKeyJQJDPRWCRYPZOD-UHFFFAOYSA-N
MW317.11 g/mol
LogP3.26
Rot. Bonds6

About 4-chloro-5-(chloromethyl)-3-diethoxyphosphoryl-5-methylfuran-2-one

4-chloro-5-(chloromethyl)-3-diethoxyphosphoryl-5-methylfuran-2-one (PubChem CID 134932179) has the molecular formula C10H15Cl2O5P and a molecular weight of 317.11 g/mol. Its IUPAC name is 4-chloro-5-(chloromethyl)-3-diethoxyphosphoryl-5-methylfuran-2-one.

Molecular Properties

Compound Name4-chloro-5-(chloromethyl)-3-diethoxyphosphoryl-5-methylfuran-2-one
PubChem CID134932179
Molecular FormulaC10H15Cl2O5P
Molecular Weight317.11 g/mol
Exact Mass316.00
IUPAC Name4-chloro-5-(chloromethyl)-3-diethoxyphosphoryl-5-methylfuran-2-one
SMILESCCOP(=O)(OCC)C1=C(Cl)C(C)(CCl)OC1=O
InChIInChI=1S/C10H15Cl2O5P/c1-4-15-18(14,16-5-2)7-8(12)10(3,6-11)17-9(7)13/h4-6H2,1-3H3
InChIKeyJQJDPRWCRYPZOD-UHFFFAOYSA-N
XLogP3.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.11
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(chloromethyl)-3-diethoxyphosphoryl-5-methylfuran-2-one?
The IUPAC name of 4-chloro-5-(chloromethyl)-3-diethoxyphosphoryl-5-methylfuran-2-one (CID 134932179) is 4-chloro-5-(chloromethyl)-3-diethoxyphosphoryl-5-methylfuran-2-one.
What is the SMILES notation for 4-chloro-5-(chloromethyl)-3-diethoxyphosphoryl-5-methylfuran-2-one?
The canonical SMILES for 4-chloro-5-(chloromethyl)-3-diethoxyphosphoryl-5-methylfuran-2-one is CCOP(=O)(OCC)C1=C(Cl)C(C)(CCl)OC1=O.
What is the InChIKey of 4-chloro-5-(chloromethyl)-3-diethoxyphosphoryl-5-methylfuran-2-one?
The InChIKey is JQJDPRWCRYPZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15Cl2O5P/c1-4-15-18(14,16-5-2)7-8(12)10(3,6-11)17-9(7)13/h4-6H2,1-3H3.
What are the key properties of 4-chloro-5-(chloromethyl)-3-diethoxyphosphoryl-5-methylfuran-2-one?
4-chloro-5-(chloromethyl)-3-diethoxyphosphoryl-5-methylfuran-2-one has a molecular weight of 317.11 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(chloromethyl)-3-diethoxyphosphoryl-5-methylfuran-2-one is sourced from PubChem (CID 134932179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).