decyl 3-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]benzoate

C27H35F2N3O7 — CID 66978483

About decyl 3-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]benzoate

decyl 3-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]benzoate (PubChem CID 66978483) has the molecular formula C27H35F2N3O7 and a molecular weight of 551.59 g/mol. Its IUPAC name is decyl 3-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]benzoate.

Molecular Properties

• Compound Name: decyl 3-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]benzoate
• PubChem CID: 66978483
• Molecular Formula: C27H35F2N3O7
• Molecular Weight: 551.59 g/mol
• Exact Mass: 551.24
• IUPAC Name: decyl 3-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]benzoate
• SMILES: CCCCCCCCCCOC(=O)c1cccc(C(=O)Nc2ccn(C3OC(CO)C(O)C3(F)F)c(=O)n2)c1
• InChI: InChI=1S/C27H35F2N3O7/c1-2-3-4-5-6-7-8-9-15-38-24(36)19-12-10-11-18(16-19)23(35)30-21-13-14-32(26(37)31-21)25-27(28,29)22(34)20(17-33)39-25/h10-14,16,20,22,25,33-34H,2-9,15,17H2,1H3,(H,30,31,35,37)
• InChIKey: BYDKBSTXYPZZDW-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 139.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.59
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of decyl 3-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]benzoate?

The IUPAC name of decyl 3-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]benzoate (CID 66978483) is decyl 3-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]benzoate.

What is the SMILES notation for decyl 3-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]benzoate?

The canonical SMILES for decyl 3-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]benzoate is CCCCCCCCCCOC(=O)c1cccc(C(=O)Nc2ccn(C3OC(CO)C(O)C3(F)F)c(=O)n2)c1.

What is the InChIKey of decyl 3-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]benzoate?

The InChIKey is BYDKBSTXYPZZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N3O7/c1-2-3-4-5-6-7-8-9-15-38-24(36)19-12-10-11-18(16-19)23(35)30-21-13-14-32(26(37)31-21)25-27(28,29)22(34)20(17-33)39-25/h10-14,16,20,22,25,33-34H,2-9,15,17H2,1H3,(H,30,31,35,37).

What are the key properties of decyl 3-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]benzoate?

decyl 3-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]benzoate has a molecular weight of 551.59 g/mol, XLogP of 3.68, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for decyl 3-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]benzoate is sourced from PubChem (CID 66978483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).