[[4-[2-(benzotriazol-1-yl)-2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid

C32H28F2N3O7P — CID 10146017

IUPAC[[4-[2-(benzotriazol-1-yl)-2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOC(=O)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccc(C(=O)OC)cc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C32H28F2N3O7P/c1-43-29(38)23-11-7-21(8-12-23)19-31(25-17-13-24(14-18-25)30(39)44-2,37-28-6-4-3-5-27(28)35-36-37)20-22-9-15-26(16-10-22)32(33,34)45(40,41)42/h3-18H,19-20H2,1-2H3,(H2,40,41,42)
InChIKeyPZAWACYCDKZQJB-UHFFFAOYSA-N
MW635.56 g/mol
LogP5.46
Rot. Bonds10

About [[4-[2-(benzotriazol-1-yl)-2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[2-(benzotriazol-1-yl)-2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10146017) has the molecular formula C32H28F2N3O7P and a molecular weight of 635.56 g/mol. Its IUPAC name is [[4-[2-(benzotriazol-1-yl)-2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[2-(benzotriazol-1-yl)-2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID10146017
Molecular FormulaC32H28F2N3O7P
Molecular Weight635.56 g/mol
Exact Mass635.16
IUPAC Name[[4-[2-(benzotriazol-1-yl)-2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOC(=O)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccc(C(=O)OC)cc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C32H28F2N3O7P/c1-43-29(38)23-11-7-21(8-12-23)19-31(25-17-13-24(14-18-25)30(39)44-2,37-28-6-4-3-5-27(28)35-36-37)20-22-9-15-26(16-10-22)32(33,34)45(40,41)42/h3-18H,19-20H2,1-2H3,(H2,40,41,42)
InChIKeyPZAWACYCDKZQJB-UHFFFAOYSA-N
XLogP5.46
TPSA140.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.56
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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
methyl 4-[(E)-3-(benzotriazol-1-yl)-3-oxoprop-1-enyl]benzoate
CID 25023513
3-[4-[2-(Benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]benzoic acid
CID 10304845
[[4-[2-(Benzotriazol-1-yl)-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-yloxyphenyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid
CID 18398656
Benzyl 2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate
CID 18398689
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
Benzyl 2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoate
CID 59892051

Frequently Asked Questions

What is the IUPAC name of [[4-[2-(benzotriazol-1-yl)-2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[2-(benzotriazol-1-yl)-2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid (CID 10146017) is [[4-[2-(benzotriazol-1-yl)-2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[2-(benzotriazol-1-yl)-2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[2-(benzotriazol-1-yl)-2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid is COC(=O)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccc(C(=O)OC)cc2)n2nnc3ccccc32)cc1.
What is the InChIKey of [[4-[2-(benzotriazol-1-yl)-2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is PZAWACYCDKZQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N3O7P/c1-43-29(38)23-11-7-21(8-12-23)19-31(25-17-13-24(14-18-25)30(39)44-2,37-28-6-4-3-5-27(28)35-36-37)20-22-9-15-26(16-10-22)32(33,34)45(40,41)42/h3-18H,19-20H2,1-2H3,(H2,40,41,42).
What are the key properties of [[4-[2-(benzotriazol-1-yl)-2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[2-(benzotriazol-1-yl)-2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 635.56 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-(benzotriazol-1-yl)-2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10146017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).