[[4-[2-(benzotriazol-1-yl)-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-yloxyphenyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid

C42H42F2N3O6P — CID 18398656

About [[4-[2-(benzotriazol-1-yl)-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-yloxyphenyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[2-(benzotriazol-1-yl)-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-yloxyphenyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 18398656) has the molecular formula C42H42F2N3O6P and a molecular weight of 753.78 g/mol. Its IUPAC name is [[4-[2-(benzotriazol-1-yl)-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-yloxyphenyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[4-[2-(benzotriazol-1-yl)-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-yloxyphenyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid
• PubChem CID: 18398656
• Molecular Formula: C42H42F2N3O6P
• Molecular Weight: 753.78 g/mol
• Exact Mass: 753.28
• IUPAC Name: [[4-[2-(benzotriazol-1-yl)-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-yloxyphenyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid
• SMILES: CC(C)Oc1cc(-c2ccc(CC(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)ccc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C42H42F2N3O6P/c1-28(2)52-38-25-32(21-24-35(38)39(48)53-40(3,4)5)31-19-15-29(16-20-31)26-41(33-11-7-6-8-12-33,47-37-14-10-9-13-36(37)45-46-47)27-30-17-22-34(23-18-30)42(43,44)54(49,50)51/h6-25,28H,26-27H2,1-5H3,(H2,49,50,51)
• InChIKey: GUNRWXMGJNBYRS-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 123.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.78
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	2
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-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-yloxyphenyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[4-[2-(benzotriazol-1-yl)-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-yloxyphenyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid (CID 18398656) is [[4-[2-(benzotriazol-1-yl)-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-yloxyphenyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[4-[2-(benzotriazol-1-yl)-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-yloxyphenyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[4-[2-(benzotriazol-1-yl)-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-yloxyphenyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid is CC(C)Oc1cc(-c2ccc(CC(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)ccc1C(=O)OC(C)(C)C.

What is the InChIKey of [[4-[2-(benzotriazol-1-yl)-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-yloxyphenyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid?

The InChIKey is GUNRWXMGJNBYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F2N3O6P/c1-28(2)52-38-25-32(21-24-35(38)39(48)53-40(3,4)5)31-19-15-29(16-20-31)26-41(33-11-7-6-8-12-33,47-37-14-10-9-13-36(37)45-46-47)27-30-17-22-34(23-18-30)42(43,44)54(49,50)51/h6-25,28H,26-27H2,1-5H3,(H2,49,50,51).

What are the key properties of [[4-[2-(benzotriazol-1-yl)-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-yloxyphenyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid?

[[4-[2-(benzotriazol-1-yl)-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-yloxyphenyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 753.78 g/mol, XLogP of 9.30, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[2-(benzotriazol-1-yl)-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-yloxyphenyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 18398656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).