[5-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-propan-2-yloxyphenyl]phosphonic acid

C37H35F2N3O7P2 — CID 10190532

IUPAC[5-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-propan-2-yloxyphenyl]phosphonic acid
SMILESCC(C)Oc1ccc(-c2ccc(CC(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)cc1P(=O)(O)O
InChIInChI=1S/C37H35F2N3O7P2/c1-25(2)49-34-21-18-29(22-35(34)50(43,44)45)28-16-12-26(13-17-28)23-36(30-8-4-3-5-9-30,42-33-11-7-6-10-32(33)40-41-42)24-27-14-19-31(20-15-27)37(38,39)51(46,47)48/h3-22,25H,23-24H2,1-2H3,(H2,43,44,45)(H2,46,47,48)
InChIKeyDBFRBBZHUMHPFT-UHFFFAOYSA-N
MW733.65 g/mol
LogP7.14
Rot. Bonds12

About [5-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-propan-2-yloxyphenyl]phosphonic acid

[5-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-propan-2-yloxyphenyl]phosphonic acid (PubChem CID 10190532) has the molecular formula C37H35F2N3O7P2 and a molecular weight of 733.65 g/mol. Its IUPAC name is [5-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-propan-2-yloxyphenyl]phosphonic acid.

Molecular Properties

Compound Name[5-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-propan-2-yloxyphenyl]phosphonic acid
PubChem CID10190532
Molecular FormulaC37H35F2N3O7P2
Molecular Weight733.65 g/mol
Exact Mass733.19
IUPAC Name[5-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-propan-2-yloxyphenyl]phosphonic acid
SMILESCC(C)Oc1ccc(-c2ccc(CC(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)cc1P(=O)(O)O
InChIInChI=1S/C37H35F2N3O7P2/c1-25(2)49-34-21-18-29(22-35(34)50(43,44)45)28-16-12-26(13-17-28)23-36(30-8-4-3-5-9-30,42-33-11-7-6-10-32(33)40-41-42)24-27-14-19-31(20-15-27)37(38,39)51(46,47)48/h3-22,25H,23-24H2,1-2H3,(H2,43,44,45)(H2,46,47,48)
InChIKeyDBFRBBZHUMHPFT-UHFFFAOYSA-N
XLogP7.14
TPSA155.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.65
LogP ≤ 57.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-propan-2-yloxyphenyl]phosphonic acid?
The IUPAC name of [5-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-propan-2-yloxyphenyl]phosphonic acid (CID 10190532) is [5-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-propan-2-yloxyphenyl]phosphonic acid.
What is the SMILES notation for [5-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-propan-2-yloxyphenyl]phosphonic acid?
The canonical SMILES for [5-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-propan-2-yloxyphenyl]phosphonic acid is CC(C)Oc1ccc(-c2ccc(CC(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)cc1P(=O)(O)O.
What is the InChIKey of [5-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-propan-2-yloxyphenyl]phosphonic acid?
The InChIKey is DBFRBBZHUMHPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F2N3O7P2/c1-25(2)49-34-21-18-29(22-35(34)50(43,44)45)28-16-12-26(13-17-28)23-36(30-8-4-3-5-9-30,42-33-11-7-6-10-32(33)40-41-42)24-27-14-19-31(20-15-27)37(38,39)51(46,47)48/h3-22,25H,23-24H2,1-2H3,(H2,43,44,45)(H2,46,47,48).
What are the key properties of [5-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-propan-2-yloxyphenyl]phosphonic acid?
[5-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-propan-2-yloxyphenyl]phosphonic acid has a molecular weight of 733.65 g/mol, XLogP of 7.14, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-propan-2-yloxyphenyl]phosphonic acid is sourced from PubChem (CID 10190532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).