ethyl 4-(chloromethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate

C13H20ClO6P — CID 133064995

IUPACethyl 4-(chloromethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate
SMILESCCOC(=O)c1cc(CCl)c(CP(=O)(OCC)OCC)o1
InChIInChI=1S/C13H20ClO6P/c1-4-17-13(15)11-7-10(8-14)12(20-11)9-21(16,18-5-2)19-6-3/h7H,4-6,8-9H2,1-3H3
InChIKeyMZSNXRPGFPEUNW-UHFFFAOYSA-N
MW338.72 g/mol
LogP3.96
Rot. Bonds9

About ethyl 4-(chloromethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate

ethyl 4-(chloromethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate (PubChem CID 133064995) has the molecular formula C13H20ClO6P and a molecular weight of 338.72 g/mol. Its IUPAC name is ethyl 4-(chloromethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(chloromethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate
PubChem CID133064995
Molecular FormulaC13H20ClO6P
Molecular Weight338.72 g/mol
Exact Mass338.07
IUPAC Nameethyl 4-(chloromethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate
SMILESCCOC(=O)c1cc(CCl)c(CP(=O)(OCC)OCC)o1
InChIInChI=1S/C13H20ClO6P/c1-4-17-13(15)11-7-10(8-14)12(20-11)9-21(16,18-5-2)19-6-3/h7H,4-6,8-9H2,1-3H3
InChIKeyMZSNXRPGFPEUNW-UHFFFAOYSA-N
XLogP3.96
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.72
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(diethoxyphosphorylmethyl)-1-benzofuran-2-carboxylate
CID 58572810
ethyl 4-(chloromethyl)-5-(diethoxyphosphorylmethyl)furan-3-carboxylate
CID 132992974
ethyl 3-(diethoxyphosphorylmethyl)-1,2-oxazole-5-carboxylate
CID 71415665
4-(diethoxyphosphorylmethyl)-5-methylfuran-2-carboxylic acid
CID 125492347
ethyl 4-(bromomethyl)-5-methylfuran-2-carboxylate
CID 15180431
ethyl 2-(diethoxyphosphorylmethyl)-4-sulfanylbenzoate
CID 54172834
ethyl 4-(diethoxyphosphorylmethyl)-5-methylfuran-3-carboxylate
CID 132993069
methyl 4-(chloromethyl)-5-methylfuran-2-carboxylate
CID 914782
benzyl 3-(diethoxyphosphorylmethyl)benzoate
CID 10926532
[amino-[(5-ethoxycarbonyl-2-ethylfuran-3-yl)methylsulfanyl]methylidene]azanium
CID 3619747
ethyl 3-(azidomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate
CID 133064567
ethyl 4-benzyl-5-methylfuran-2-carboxylate
CID 102582435

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(chloromethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate?
The IUPAC name of ethyl 4-(chloromethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate (CID 133064995) is ethyl 4-(chloromethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate.
What is the SMILES notation for ethyl 4-(chloromethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate?
The canonical SMILES for ethyl 4-(chloromethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate is CCOC(=O)c1cc(CCl)c(CP(=O)(OCC)OCC)o1.
What is the InChIKey of ethyl 4-(chloromethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate?
The InChIKey is MZSNXRPGFPEUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClO6P/c1-4-17-13(15)11-7-10(8-14)12(20-11)9-21(16,18-5-2)19-6-3/h7H,4-6,8-9H2,1-3H3.
What are the key properties of ethyl 4-(chloromethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate?
ethyl 4-(chloromethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate has a molecular weight of 338.72 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(chloromethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate is sourced from PubChem (CID 133064995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).