[[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid

C31H27F4N3O8P2 — CID 10169038

About [[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10169038) has the molecular formula C31H27F4N3O8P2 and a molecular weight of 707.51 g/mol. Its IUPAC name is [[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid
• PubChem CID: 10169038
• Molecular Formula: C31H27F4N3O8P2
• Molecular Weight: 707.51 g/mol
• Exact Mass: 707.12
• IUPAC Name: [[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid
• SMILES: COC(=O)c1ccc(C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)n2nnc3ccccc32)cc1
• InChI: InChI=1S/C31H27F4N3O8P2/c1-46-28(39)22-10-16-23(17-11-22)29(38-27-5-3-2-4-26(27)36-37-38,18-20-6-12-24(13-7-20)30(32,33)47(40,41)42)19-21-8-14-25(15-9-21)31(34,35)48(43,44)45/h2-17H,18-19H2,1H3,(H2,40,41,42)(H2,43,44,45)
• InChIKey: CLRSCKINFSDJJY-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 172.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.51
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid (CID 10169038) is [[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid is COC(=O)c1ccc(C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)n2nnc3ccccc32)cc1.

What is the InChIKey of [[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid?

The InChIKey is CLRSCKINFSDJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F4N3O8P2/c1-46-28(39)22-10-16-23(17-11-22)29(38-27-5-3-2-4-26(27)36-37-38,18-20-6-12-24(13-7-20)30(32,33)47(40,41)42)19-21-8-14-25(15-9-21)31(34,35)48(43,44)45/h2-17H,18-19H2,1H3,(H2,40,41,42)(H2,43,44,45).

What are the key properties of [[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid?

[[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 707.51 g/mol, XLogP of 5.90, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10169038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).