dibutyl [4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-5-methylimidazol-1-yl]methyl phosphate

C38H48F2N3O6P — CID 166845011

About dibutyl [4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-5-methylimidazol-1-yl]methyl phosphate

dibutyl [4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-5-methylimidazol-1-yl]methyl phosphate (PubChem CID 166845011) has the molecular formula C38H48F2N3O6P and a molecular weight of 711.79 g/mol. Its IUPAC name is dibutyl [4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-5-methylimidazol-1-yl]methyl phosphate.

Molecular Properties

• Compound Name: dibutyl [4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-5-methylimidazol-1-yl]methyl phosphate
• PubChem CID: 166845011
• Molecular Formula: C38H48F2N3O6P
• Molecular Weight: 711.79 g/mol
• Exact Mass: 711.32
• IUPAC Name: dibutyl [4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-5-methylimidazol-1-yl]methyl phosphate
• SMILES: CCCCOP(=O)(OCCCC)OCn1c(-c2ccc(OC)c(-c3c(C)cccc3C)c2)nc(C(=O)Nc2cccc(C(F)(F)CC)c2)c1C
• InChI: InChI=1S/C38H48F2N3O6P/c1-8-11-21-47-50(45,48-22-12-9-2)49-25-43-28(6)35(37(44)41-31-18-14-17-30(24-31)38(39,40)10-3)42-36(43)29-19-20-33(46-7)32(23-29)34-26(4)15-13-16-27(34)5/h13-20,23-24H,8-12,21-22,25H2,1-7H3,(H,41,44)
• InChIKey: DJDLHTCWSWLYDC-UHFFFAOYSA-N
• XLogP: 10.62
• TPSA: 100.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.79
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dibutyl [4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-5-methylimidazol-1-yl]methyl phosphate?

The IUPAC name of dibutyl [4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-5-methylimidazol-1-yl]methyl phosphate (CID 166845011) is dibutyl [4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-5-methylimidazol-1-yl]methyl phosphate.

What is the SMILES notation for dibutyl [4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-5-methylimidazol-1-yl]methyl phosphate?

The canonical SMILES for dibutyl [4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-5-methylimidazol-1-yl]methyl phosphate is CCCCOP(=O)(OCCCC)OCn1c(-c2ccc(OC)c(-c3c(C)cccc3C)c2)nc(C(=O)Nc2cccc(C(F)(F)CC)c2)c1C.

What is the InChIKey of dibutyl [4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-5-methylimidazol-1-yl]methyl phosphate?

The InChIKey is DJDLHTCWSWLYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48F2N3O6P/c1-8-11-21-47-50(45,48-22-12-9-2)49-25-43-28(6)35(37(44)41-31-18-14-17-30(24-31)38(39,40)10-3)42-36(43)29-19-20-33(46-7)32(23-29)34-26(4)15-13-16-27(34)5/h13-20,23-24H,8-12,21-22,25H2,1-7H3,(H,41,44).

What are the key properties of dibutyl [4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-5-methylimidazol-1-yl]methyl phosphate?

dibutyl [4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-5-methylimidazol-1-yl]methyl phosphate has a molecular weight of 711.79 g/mol, XLogP of 10.62, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dibutyl [4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-5-methylimidazol-1-yl]methyl phosphate is sourced from PubChem (CID 166845011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).