1-[3,3-difluoro-5-[[methyl(phenoxy)phosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;3-propan-2-yloxolan-2-one

C23H29F2N2O7P — CID 144827955

About 1-[3,3-difluoro-5-[[methyl(phenoxy)phosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;3-propan-2-yloxolan-2-one

1-[3,3-difluoro-5-[[methyl(phenoxy)phosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;3-propan-2-yloxolan-2-one (PubChem CID 144827955) has the molecular formula C23H29F2N2O7P and a molecular weight of 514.46 g/mol. Its IUPAC name is 1-[3,3-difluoro-5-[[methyl(phenoxy)phosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;3-propan-2-yloxolan-2-one.

Molecular Properties

• Compound Name: 1-[3,3-difluoro-5-[[methyl(phenoxy)phosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;3-propan-2-yloxolan-2-one
• PubChem CID: 144827955
• Molecular Formula: C23H29F2N2O7P
• Molecular Weight: 514.46 g/mol
• Exact Mass: 514.17
• IUPAC Name: 1-[3,3-difluoro-5-[[methyl(phenoxy)phosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;3-propan-2-yloxolan-2-one
• SMILES: CC(C)C1CCOC1=O.CP(OCC1CC(F)(F)C(n2ccc(=O)[nH]c2=O)O1)Oc1ccccc1
• InChI: InChI=1S/C16H17F2N2O5P.C7H12O2/c1-26(25-11-5-3-2-4-6-11)23-10-12-9-16(17,18)14(24-12)20-8-7-13(21)19-15(20)22;1-5(2)6-3-4-9-7(6)8/h2-8,12,14H,9-10H2,1H3,(H,19,21,22);5-6H,3-4H2,1-2H3
• InChIKey: WZUXTSOXMJLULA-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.46
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-difluoro-5-[[methyl(phenoxy)phosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;3-propan-2-yloxolan-2-one?

The IUPAC name of 1-[3,3-difluoro-5-[[methyl(phenoxy)phosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;3-propan-2-yloxolan-2-one (CID 144827955) is 1-[3,3-difluoro-5-[[methyl(phenoxy)phosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;3-propan-2-yloxolan-2-one.

What is the SMILES notation for 1-[3,3-difluoro-5-[[methyl(phenoxy)phosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;3-propan-2-yloxolan-2-one?

The canonical SMILES for 1-[3,3-difluoro-5-[[methyl(phenoxy)phosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;3-propan-2-yloxolan-2-one is CC(C)C1CCOC1=O.CP(OCC1CC(F)(F)C(n2ccc(=O)[nH]c2=O)O1)Oc1ccccc1.

What is the InChIKey of 1-[3,3-difluoro-5-[[methyl(phenoxy)phosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;3-propan-2-yloxolan-2-one?

The InChIKey is WZUXTSOXMJLULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N2O5P.C7H12O2/c1-26(25-11-5-3-2-4-6-11)23-10-12-9-16(17,18)14(24-12)20-8-7-13(21)19-15(20)22;1-5(2)6-3-4-9-7(6)8/h2-8,12,14H,9-10H2,1H3,(H,19,21,22);5-6H,3-4H2,1-2H3.

What are the key properties of 1-[3,3-difluoro-5-[[methyl(phenoxy)phosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;3-propan-2-yloxolan-2-one?

1-[3,3-difluoro-5-[[methyl(phenoxy)phosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;3-propan-2-yloxolan-2-one has a molecular weight of 514.46 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,3-difluoro-5-[[methyl(phenoxy)phosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;3-propan-2-yloxolan-2-one is sourced from PubChem (CID 144827955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).