1-[5-[[4-(3-chlorophenyl)-1,3,2-dioxaphosphepan-2-yl]oxy]-4-methoxypentan-2-yl]pyrimidine-2,4-dione

C20H26ClN2O6P — CID 146515799

IUPAC1-[5-[[4-(3-chlorophenyl)-1,3,2-dioxaphosphepan-2-yl]oxy]-4-methoxypentan-2-yl]pyrimidine-2,4-dione
SMILESCOC(COP1OCCCC(c2cccc(Cl)c2)O1)CC(C)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C20H26ClN2O6P/c1-14(23-9-8-19(24)22-20(23)25)11-17(26-2)13-28-30-27-10-4-7-18(29-30)15-5-3-6-16(21)12-15/h3,5-6,8-9,12,14,17-18H,4,7,10-11,13H2,1-2H3,(H,22,24,25)
InChIKeyWYJPTDOLXYFOHN-UHFFFAOYSA-N
MW456.86 g/mol
LogP3.97
Rot. Bonds8

About 1-[5-[[4-(3-chlorophenyl)-1,3,2-dioxaphosphepan-2-yl]oxy]-4-methoxypentan-2-yl]pyrimidine-2,4-dione

1-[5-[[4-(3-chlorophenyl)-1,3,2-dioxaphosphepan-2-yl]oxy]-4-methoxypentan-2-yl]pyrimidine-2,4-dione (PubChem CID 146515799) has the molecular formula C20H26ClN2O6P and a molecular weight of 456.86 g/mol. Its IUPAC name is 1-[5-[[4-(3-chlorophenyl)-1,3,2-dioxaphosphepan-2-yl]oxy]-4-methoxypentan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[5-[[4-(3-chlorophenyl)-1,3,2-dioxaphosphepan-2-yl]oxy]-4-methoxypentan-2-yl]pyrimidine-2,4-dione
PubChem CID146515799
Molecular FormulaC20H26ClN2O6P
Molecular Weight456.86 g/mol
Exact Mass456.12
IUPAC Name1-[5-[[4-(3-chlorophenyl)-1,3,2-dioxaphosphepan-2-yl]oxy]-4-methoxypentan-2-yl]pyrimidine-2,4-dione
SMILESCOC(COP1OCCCC(c2cccc(Cl)c2)O1)CC(C)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C20H26ClN2O6P/c1-14(23-9-8-19(24)22-20(23)25)11-17(26-2)13-28-30-27-10-4-7-18(29-30)15-5-3-6-16(21)12-15/h3,5-6,8-9,12,14,17-18H,4,7,10-11,13H2,1-2H3,(H,22,24,25)
InChIKeyWYJPTDOLXYFOHN-UHFFFAOYSA-N
XLogP3.97
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.86
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-(3-chlorophenyl)-1,3,2-dioxaphosphepan-2-yl]oxy]-4-methoxypentan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[5-[[4-(3-chlorophenyl)-1,3,2-dioxaphosphepan-2-yl]oxy]-4-methoxypentan-2-yl]pyrimidine-2,4-dione (CID 146515799) is 1-[5-[[4-(3-chlorophenyl)-1,3,2-dioxaphosphepan-2-yl]oxy]-4-methoxypentan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[5-[[4-(3-chlorophenyl)-1,3,2-dioxaphosphepan-2-yl]oxy]-4-methoxypentan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[5-[[4-(3-chlorophenyl)-1,3,2-dioxaphosphepan-2-yl]oxy]-4-methoxypentan-2-yl]pyrimidine-2,4-dione is COC(COP1OCCCC(c2cccc(Cl)c2)O1)CC(C)n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[5-[[4-(3-chlorophenyl)-1,3,2-dioxaphosphepan-2-yl]oxy]-4-methoxypentan-2-yl]pyrimidine-2,4-dione?
The InChIKey is WYJPTDOLXYFOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN2O6P/c1-14(23-9-8-19(24)22-20(23)25)11-17(26-2)13-28-30-27-10-4-7-18(29-30)15-5-3-6-16(21)12-15/h3,5-6,8-9,12,14,17-18H,4,7,10-11,13H2,1-2H3,(H,22,24,25).
What are the key properties of 1-[5-[[4-(3-chlorophenyl)-1,3,2-dioxaphosphepan-2-yl]oxy]-4-methoxypentan-2-yl]pyrimidine-2,4-dione?
1-[5-[[4-(3-chlorophenyl)-1,3,2-dioxaphosphepan-2-yl]oxy]-4-methoxypentan-2-yl]pyrimidine-2,4-dione has a molecular weight of 456.86 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-(3-chlorophenyl)-1,3,2-dioxaphosphepan-2-yl]oxy]-4-methoxypentan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 146515799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).