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

C43H42F2N3O8P — CID 10212758

IUPAC[[4-[2-(benzotriazol-1-yl)-3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-yloxyphenyl]phenyl]methoxy]-3-oxo-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCC(C)Oc1cc(C(=O)OC(C)(C)C)cc(-c2ccc(COC(=O)C(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)c1
InChIInChI=1S/C43H42F2N3O8P/c1-28(2)55-36-24-32(23-33(25-36)39(49)56-41(3,4)5)31-19-15-30(16-20-31)27-54-40(50)42(34-11-7-6-8-12-34,48-38-14-10-9-13-37(38)46-47-48)26-29-17-21-35(22-18-29)43(44,45)57(51,52)53/h6-25,28H,26-27H2,1-5H3,(H2,51,52,53)
InChIKeyUGUSVXGWJMOULZ-UHFFFAOYSA-N
MW797.79 g/mol
LogP8.80
Rot. Bonds13

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

[[4-[2-(benzotriazol-1-yl)-3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-yloxyphenyl]phenyl]methoxy]-3-oxo-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10212758) has the molecular formula C43H42F2N3O8P and a molecular weight of 797.79 g/mol. Its IUPAC name is [[4-[2-(benzotriazol-1-yl)-3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-yloxyphenyl]phenyl]methoxy]-3-oxo-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[2-(benzotriazol-1-yl)-3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-yloxyphenyl]phenyl]methoxy]-3-oxo-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID10212758
Molecular FormulaC43H42F2N3O8P
Molecular Weight797.79 g/mol
Exact Mass797.27
IUPAC Name[[4-[2-(benzotriazol-1-yl)-3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-yloxyphenyl]phenyl]methoxy]-3-oxo-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCC(C)Oc1cc(C(=O)OC(C)(C)C)cc(-c2ccc(COC(=O)C(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)c1
InChIInChI=1S/C43H42F2N3O8P/c1-28(2)55-36-24-32(23-33(25-36)39(49)56-41(3,4)5)31-19-15-30(16-20-31)27-54-40(50)42(34-11-7-6-8-12-34,48-38-14-10-9-13-37(38)46-47-48)26-29-17-21-35(22-18-29)43(44,45)57(51,52)53/h6-25,28H,26-27H2,1-5H3,(H2,51,52,53)
InChIKeyUGUSVXGWJMOULZ-UHFFFAOYSA-N
XLogP8.80
TPSA150.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.79
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-yloxyphenyl]phenyl]methoxy]-3-oxo-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[2-(benzotriazol-1-yl)-3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-yloxyphenyl]phenyl]methoxy]-3-oxo-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid (CID 10212758) is [[4-[2-(benzotriazol-1-yl)-3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-yloxyphenyl]phenyl]methoxy]-3-oxo-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[2-(benzotriazol-1-yl)-3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-yloxyphenyl]phenyl]methoxy]-3-oxo-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[2-(benzotriazol-1-yl)-3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-yloxyphenyl]phenyl]methoxy]-3-oxo-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid is CC(C)Oc1cc(C(=O)OC(C)(C)C)cc(-c2ccc(COC(=O)C(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-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-yloxyphenyl]phenyl]methoxy]-3-oxo-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is UGUSVXGWJMOULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42F2N3O8P/c1-28(2)55-36-24-32(23-33(25-36)39(49)56-41(3,4)5)31-19-15-30(16-20-31)27-54-40(50)42(34-11-7-6-8-12-34,48-38-14-10-9-13-37(38)46-47-48)26-29-17-21-35(22-18-29)43(44,45)57(51,52)53/h6-25,28H,26-27H2,1-5H3,(H2,51,52,53).
What are the key properties of [[4-[2-(benzotriazol-1-yl)-3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-yloxyphenyl]phenyl]methoxy]-3-oxo-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[2-(benzotriazol-1-yl)-3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-yloxyphenyl]phenyl]methoxy]-3-oxo-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 797.79 g/mol, XLogP of 8.80, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-(benzotriazol-1-yl)-3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-yloxyphenyl]phenyl]methoxy]-3-oxo-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10212758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).