[[4-[(E)-2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid

C32H28F2N3O5P — CID 10167662

IUPAC[[4-[(E)-2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOC(=O)c1ccc(C(C/C=C/c2ccccc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C32H28F2N3O5P/c1-42-30(38)25-15-19-26(20-16-25)31(21-7-10-23-8-3-2-4-9-23,37-29-12-6-5-11-28(29)35-36-37)22-24-13-17-27(18-14-24)32(33,34)43(39,40)41/h2-20H,21-22H2,1H3,(H2,39,40,41)/b10-7+
InChIKeyGWWTUJWRRCTCSI-JXMROGBWSA-N
MW603.56 g/mol
LogP6.53
Rot. Bonds10

About [[4-[(E)-2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[(E)-2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10167662) has the molecular formula C32H28F2N3O5P and a molecular weight of 603.56 g/mol. Its IUPAC name is [[4-[(E)-2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[(E)-2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID10167662
Molecular FormulaC32H28F2N3O5P
Molecular Weight603.56 g/mol
Exact Mass603.17
IUPAC Name[[4-[(E)-2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOC(=O)c1ccc(C(C/C=C/c2ccccc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C32H28F2N3O5P/c1-42-30(38)25-15-19-26(20-16-25)31(21-7-10-23-8-3-2-4-9-23,37-29-12-6-5-11-28(29)35-36-37)22-24-13-17-27(18-14-24)32(33,34)43(39,40)41/h2-20H,21-22H2,1H3,(H2,39,40,41)/b10-7+
InChIKeyGWWTUJWRRCTCSI-JXMROGBWSA-N
XLogP6.53
TPSA114.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.56
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
[[4-[2-(Benzotriazol-1-yl)-2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid
CID 10146017
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-[(E)-2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[(E)-2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid (CID 10167662) is [[4-[(E)-2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[(E)-2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[(E)-2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid is COC(=O)c1ccc(C(C/C=C/c2ccccc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)n2nnc3ccccc32)cc1.
What is the InChIKey of [[4-[(E)-2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is GWWTUJWRRCTCSI-JXMROGBWSA-N. The full InChI is InChI=1S/C32H28F2N3O5P/c1-42-30(38)25-15-19-26(20-16-25)31(21-7-10-23-8-3-2-4-9-23,37-29-12-6-5-11-28(29)35-36-37)22-24-13-17-27(18-14-24)32(33,34)43(39,40)41/h2-20H,21-22H2,1H3,(H2,39,40,41)/b10-7+.
What are the key properties of [[4-[(E)-2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[(E)-2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 603.56 g/mol, XLogP of 6.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(E)-2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10167662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).