[6-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(1-methoxy-3-methyl-1-phenylbutyl)quinolin-8-yl]phosphonic acid

C49H46F2N4O7P2 — CID 10213150

IUPAC[6-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(1-methoxy-3-methyl-1-phenylbutyl)quinolin-8-yl]phosphonic acid
SMILESCOC(CC(C)C)(c1ccccc1)c1ccc2cc(-c3ccc(CC(Cc4ccc(C(F)(F)P(=O)(O)O)cc4)(c4ccccc4)n4nnc5ccccc54)cc3)cc(P(=O)(O)O)c2n1
InChIInChI=1S/C49H46F2N4O7P2/c1-33(2)30-48(62-3,40-14-8-5-9-15-40)45-27-24-37-28-38(29-44(46(37)52-45)63(56,57)58)36-22-18-34(19-23-36)31-47(39-12-6-4-7-13-39,55-43-17-11-10-16-42(43)53-54-55)32-35-20-25-41(26-21-35)49(50,51)64(59,60)61/h4-29,33H,30-32H2,1-3H3,(H2,56,57,58)(H2,59,60,61)
InChIKeyXFXFLAINZSBZIV-UHFFFAOYSA-N
MW902.87 g/mol
LogP9.84
Rot. Bonds15

About [6-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(1-methoxy-3-methyl-1-phenylbutyl)quinolin-8-yl]phosphonic acid

[6-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(1-methoxy-3-methyl-1-phenylbutyl)quinolin-8-yl]phosphonic acid (PubChem CID 10213150) has the molecular formula C49H46F2N4O7P2 and a molecular weight of 902.87 g/mol. Its IUPAC name is [6-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(1-methoxy-3-methyl-1-phenylbutyl)quinolin-8-yl]phosphonic acid.

Molecular Properties

Compound Name[6-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(1-methoxy-3-methyl-1-phenylbutyl)quinolin-8-yl]phosphonic acid
PubChem CID10213150
Molecular FormulaC49H46F2N4O7P2
Molecular Weight902.87 g/mol
Exact Mass902.28
IUPAC Name[6-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(1-methoxy-3-methyl-1-phenylbutyl)quinolin-8-yl]phosphonic acid
SMILESCOC(CC(C)C)(c1ccccc1)c1ccc2cc(-c3ccc(CC(Cc4ccc(C(F)(F)P(=O)(O)O)cc4)(c4ccccc4)n4nnc5ccccc54)cc3)cc(P(=O)(O)O)c2n1
InChIInChI=1S/C49H46F2N4O7P2/c1-33(2)30-48(62-3,40-14-8-5-9-15-40)45-27-24-37-28-38(29-44(46(37)52-45)63(56,57)58)36-22-18-34(19-23-36)31-47(39-12-6-4-7-13-39,55-43-17-11-10-16-42(43)53-54-55)32-35-20-25-41(26-21-35)49(50,51)64(59,60)61/h4-29,33H,30-32H2,1-3H3,(H2,56,57,58)(H2,59,60,61)
InChIKeyXFXFLAINZSBZIV-UHFFFAOYSA-N
XLogP9.84
TPSA167.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.87
LogP ≤ 59.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[6-[4-[(2S)-2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-[(1S)-1-methoxy-3-methylbutyl]quinolin-8-yl]phosphonic acid
CID 21145371
2-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2,2-difluoroacetic acid
CID 59932131
[[4-[(1R)-1-(benzotriazol-1-yl)-2-[4-[difluoro(phosphono)methyl]phenyl]-1-phenylethyl]phenyl]-difluoromethyl]phosphonic acid
CID 171351567
[[4-[2-(benzotriazol-1-yl)-3-[4-(3-diethoxyphosphorylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-(4-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid
CID 158114627
[[4-[1-(benzotriazol-1-yl)-2-hydroxy-1-phenyl-2-(3-phenylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid
CID 18398659
(3-benzylphenyl)methyl 2-(benzotriazol-1-yl)-3-[4-[bis(2-methylpropoxy)phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate
CID 142071479
2-[4-[2-(benzimidazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid
CID 59932177
[difluoro-[4-[[4-(4-phenyl-3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid
CID 10281621
[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11527410
[5-[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-2-propoxyphenyl]phosphonic acid
CID 142085945
2-(benzotriazol-1-yl)-2-ethylbutanoic acid
CID 82152137
2-(benzotriazol-1-yl)-2-methylpentanoic acid
CID 114993659

Frequently Asked Questions

What is the IUPAC name of [6-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(1-methoxy-3-methyl-1-phenylbutyl)quinolin-8-yl]phosphonic acid?
The IUPAC name of [6-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(1-methoxy-3-methyl-1-phenylbutyl)quinolin-8-yl]phosphonic acid (CID 10213150) is [6-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(1-methoxy-3-methyl-1-phenylbutyl)quinolin-8-yl]phosphonic acid.
What is the SMILES notation for [6-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(1-methoxy-3-methyl-1-phenylbutyl)quinolin-8-yl]phosphonic acid?
The canonical SMILES for [6-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(1-methoxy-3-methyl-1-phenylbutyl)quinolin-8-yl]phosphonic acid is COC(CC(C)C)(c1ccccc1)c1ccc2cc(-c3ccc(CC(Cc4ccc(C(F)(F)P(=O)(O)O)cc4)(c4ccccc4)n4nnc5ccccc54)cc3)cc(P(=O)(O)O)c2n1.
What is the InChIKey of [6-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(1-methoxy-3-methyl-1-phenylbutyl)quinolin-8-yl]phosphonic acid?
The InChIKey is XFXFLAINZSBZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46F2N4O7P2/c1-33(2)30-48(62-3,40-14-8-5-9-15-40)45-27-24-37-28-38(29-44(46(37)52-45)63(56,57)58)36-22-18-34(19-23-36)31-47(39-12-6-4-7-13-39,55-43-17-11-10-16-42(43)53-54-55)32-35-20-25-41(26-21-35)49(50,51)64(59,60)61/h4-29,33H,30-32H2,1-3H3,(H2,56,57,58)(H2,59,60,61).
What are the key properties of [6-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(1-methoxy-3-methyl-1-phenylbutyl)quinolin-8-yl]phosphonic acid?
[6-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(1-methoxy-3-methyl-1-phenylbutyl)quinolin-8-yl]phosphonic acid has a molecular weight of 902.87 g/mol, XLogP of 9.84, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(1-methoxy-3-methyl-1-phenylbutyl)quinolin-8-yl]phosphonic acid is sourced from PubChem (CID 10213150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).