3-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]benzoic acid

C35H28F2N3O5P — CID 10304845

IUPAC3-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(CC(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)c1
InChIInChI=1S/C35H28F2N3O5P/c36-35(37,46(43,44)45)30-19-15-25(16-20-30)23-34(29-9-2-1-3-10-29,40-32-12-5-4-11-31(32)38-39-40)22-24-13-17-26(18-14-24)27-7-6-8-28(21-27)33(41)42/h1-21H,22-23H2,(H,41,42)(H2,43,44,45)
InChIKeyHVSWSOPRCPXIFH-UHFFFAOYSA-N
MW639.60 g/mol
LogP7.25
Rot. Bonds10

About 3-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]benzoic acid

3-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]benzoic acid (PubChem CID 10304845) has the molecular formula C35H28F2N3O5P and a molecular weight of 639.60 g/mol. Its IUPAC name is 3-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]benzoic acid
PubChem CID10304845
Molecular FormulaC35H28F2N3O5P
Molecular Weight639.60 g/mol
Exact Mass639.17
IUPAC Name3-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(CC(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)c1
InChIInChI=1S/C35H28F2N3O5P/c36-35(37,46(43,44)45)30-19-15-25(16-20-30)23-34(29-9-2-1-3-10-29,40-32-12-5-4-11-31(32)38-39-40)22-24-13-17-26(18-14-24)27-7-6-8-28(21-27)33(41)42/h1-21H,22-23H2,(H,41,42)(H2,43,44,45)
InChIKeyHVSWSOPRCPXIFH-UHFFFAOYSA-N
XLogP7.25
TPSA125.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.60
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

({4-[(4E)-2-(1H-1,2,3-benzotriazol-1-yl)-2-[4-(methoxycarbonyl)phenyl]-5-phenylpent-4-en-1-yl]phenyl}difluoromethyl)phosphonic acid
CID 10167662
4-{1-Benzotriazol-1-yl-1-[4-(difluoro-phosphono-methyl)-benzyl]-2-[4-(difluoro-phosphono-methyl)-phenyl]-ethyl}-benzoic acid methyl ester
CID 10169038
2-Benzotriazol-1-yl-3-[4-(difluoro-phosphono-methyl)-phenyl]-2-phenyl-propionic acid benzyl ester
CID 44265797
methyl 4-[(E,2R)-2-(benzotriazol-1-yl)-1-[4-[difluoro(phosphonato)methyl]phenyl]-5-phenylpent-4-en-2-yl]benzoate
CID 44629445
(4-{(2S,4E)-2-(1H-1,2,3-Benzotriazol-1-YL)-2-[4-(methoxycarbonyl)phenyl]-5-phenylpent-4-enyl}phenyl)(difluoro)methylphosphonic acid
CID 5494387
[[4-[2-(Benzotriazol-1-yl)-2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid
CID 10146017
[[4-[2-(Benzotriazol-1-yl)-3-hydroxy-2-phenyl-3-(3-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid
CID 10167829
[[4-[1-(Benzotriazol-1-yl)-2-hydroxy-1-phenyl-2-(3-phenylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid
CID 18398659
2-(Benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoic acid
CID 18398695
[[4-[(Z)-2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
CID 59071318
2-(Benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoic acid
CID 59892063
[[4-[2-(Benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid
CID 59893423

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]benzoic acid?
The IUPAC name of 3-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]benzoic acid (CID 10304845) is 3-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]benzoic acid is O=C(O)c1cccc(-c2ccc(CC(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)c1.
What is the InChIKey of 3-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]benzoic acid?
The InChIKey is HVSWSOPRCPXIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F2N3O5P/c36-35(37,46(43,44)45)30-19-15-25(16-20-30)23-34(29-9-2-1-3-10-29,40-32-12-5-4-11-31(32)38-39-40)22-24-13-17-26(18-14-24)27-7-6-8-28(21-27)33(41)42/h1-21H,22-23H2,(H,41,42)(H2,43,44,45).
What are the key properties of 3-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]benzoic acid?
3-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]benzoic acid has a molecular weight of 639.60 g/mol, XLogP of 7.25, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]benzoic acid is sourced from PubChem (CID 10304845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).