[[4-[2-(benzotriazol-1-yl)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-yloxyphenyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid

C42H42F2N3O6P — CID 10190656

IUPAC[[4-[2-(benzotriazol-1-yl)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-yloxyphenyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCC(C)Oc1ccc(C(=O)OC(C)(C)C)c(-c2ccc(CC(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)c1
InChIInChI=1S/C42H42F2N3O6P/c1-28(2)52-34-23-24-35(39(48)53-40(3,4)5)36(25-34)31-19-15-29(16-20-31)26-41(32-11-7-6-8-12-32,47-38-14-10-9-13-37(38)45-46-47)27-30-17-21-33(22-18-30)42(43,44)54(49,50)51/h6-25,28H,26-27H2,1-5H3,(H2,49,50,51)
InChIKeyYOAHBOAFPVJLRG-UHFFFAOYSA-N
MW753.78 g/mol
LogP9.30
Rot. Bonds12

About [[4-[2-(benzotriazol-1-yl)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-yloxyphenyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[2-(benzotriazol-1-yl)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-yloxyphenyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10190656) 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-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-yloxyphenyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[2-(benzotriazol-1-yl)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-yloxyphenyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID10190656
Molecular FormulaC42H42F2N3O6P
Molecular Weight753.78 g/mol
Exact Mass753.28
IUPAC Name[[4-[2-(benzotriazol-1-yl)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-yloxyphenyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCC(C)Oc1ccc(C(=O)OC(C)(C)C)c(-c2ccc(CC(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)c1
InChIInChI=1S/C42H42F2N3O6P/c1-28(2)52-34-23-24-35(39(48)53-40(3,4)5)36(25-34)31-19-15-29(16-20-31)26-41(32-11-7-6-8-12-32,47-38-14-10-9-13-37(38)45-46-47)27-30-17-21-33(22-18-30)42(43,44)54(49,50)51/h6-25,28H,26-27H2,1-5H3,(H2,49,50,51)
InChIKeyYOAHBOAFPVJLRG-UHFFFAOYSA-N
XLogP9.30
TPSA123.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.78
LogP ≤ 59.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[4-[2-(benzotriazol-1-yl)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-yloxyphenyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[2-(benzotriazol-1-yl)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-yloxyphenyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid (CID 10190656) is [[4-[2-(benzotriazol-1-yl)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-yloxyphenyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[2-(benzotriazol-1-yl)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-yloxyphenyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[2-(benzotriazol-1-yl)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-yloxyphenyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid is CC(C)Oc1ccc(C(=O)OC(C)(C)C)c(-c2ccc(CC(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)c1.
What is the InChIKey of [[4-[2-(benzotriazol-1-yl)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-yloxyphenyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is YOAHBOAFPVJLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F2N3O6P/c1-28(2)52-34-23-24-35(39(48)53-40(3,4)5)36(25-34)31-19-15-29(16-20-31)26-41(32-11-7-6-8-12-32,47-38-14-10-9-13-37(38)45-46-47)27-30-17-21-33(22-18-30)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-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-yloxyphenyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[2-(benzotriazol-1-yl)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-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-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-yloxyphenyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10190656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).