4-[(2R,3R)-2-(4-methoxyphenyl)-3-methyl-4-oxo-1-phenylazetidin-3-yl]benzenediazonium;2,2,2-trifluoroacetate

C25H20F3N3O4 — CID 11092077

IUPAC4-[(2R,3R)-2-(4-methoxyphenyl)-3-methyl-4-oxo-1-phenylazetidin-3-yl]benzenediazonium;2,2,2-trifluoroacetate
SMILESCOc1ccc([C@H]2N(c3ccccc3)C(=O)[C@]2(C)c2ccc([N+]#N)cc2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H20N3O2.C2HF3O2/c1-23(17-10-12-18(25-24)13-11-17)21(16-8-14-20(28-2)15-9-16)26(22(23)27)19-6-4-3-5-7-19;3-2(4,5)1(6)7/h3-15,21H,1-2H3;(H,6,7)/q+1;/p-1/t21-,23-;/m1./s1
InChIKeyYUYYGWQMIBHBNR-BLDCTAJRSA-M
MW483.45 g/mol
LogP4.52
Rot. Bonds4

About 4-[(2R,3R)-2-(4-methoxyphenyl)-3-methyl-4-oxo-1-phenylazetidin-3-yl]benzenediazonium;2,2,2-trifluoroacetate

4-[(2R,3R)-2-(4-methoxyphenyl)-3-methyl-4-oxo-1-phenylazetidin-3-yl]benzenediazonium;2,2,2-trifluoroacetate (PubChem CID 11092077) has the molecular formula C25H20F3N3O4 and a molecular weight of 483.45 g/mol. Its IUPAC name is 4-[(2R,3R)-2-(4-methoxyphenyl)-3-methyl-4-oxo-1-phenylazetidin-3-yl]benzenediazonium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-[(2R,3R)-2-(4-methoxyphenyl)-3-methyl-4-oxo-1-phenylazetidin-3-yl]benzenediazonium;2,2,2-trifluoroacetate
PubChem CID11092077
Molecular FormulaC25H20F3N3O4
Molecular Weight483.45 g/mol
Exact Mass483.14
IUPAC Name4-[(2R,3R)-2-(4-methoxyphenyl)-3-methyl-4-oxo-1-phenylazetidin-3-yl]benzenediazonium;2,2,2-trifluoroacetate
SMILESCOc1ccc([C@H]2N(c3ccccc3)C(=O)[C@]2(C)c2ccc([N+]#N)cc2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H20N3O2.C2HF3O2/c1-23(17-10-12-18(25-24)13-11-17)21(16-8-14-20(28-2)15-9-16)26(22(23)27)19-6-4-3-5-7-19;3-2(4,5)1(6)7/h3-15,21H,1-2H3;(H,6,7)/q+1;/p-1/t21-,23-;/m1./s1
InChIKeyYUYYGWQMIBHBNR-BLDCTAJRSA-M
XLogP4.52
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R,3R)-2-(4-methoxyphenyl)-3-methyl-4-oxo-1-phenylazetidin-3-yl]benzenediazonium
CID 11092078
(4R)-3,3-difluoro-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 1217499
(3R,4R)-4-(3-methoxyphenyl)-3-methyl-1,3-diphenylazetidin-2-one
CID 11810064
3-(3-chlorophenyl)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-methylazetidin-2-one
CID 58007393
(3S,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-methylazetidin-2-one
CID 68804778
bis(4-methoxyphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172778932
(3S,4R)-1,3-bis(4-methoxyphenyl)-3-methylsulfanyl-4-phenylazetidin-2-one
CID 102160186
(3S,4R)-3-(4-methoxyphenyl)-1,4-diphenyl-3-(2-phenylprop-2-enyl)azetidin-2-one
CID 162417821
(3S,4R)-3-hydroxy-4-(4-methoxyphenyl)-1-phenyl-3-(3-phenylpropyl)azetidin-2-one
CID 102159226
(3S,4R)-3-fluoro-4-(4-methoxyphenyl)-1-phenyl-3-(3-phenylpropyl)azetidin-2-one
CID 10644055
(3R,4R)-3-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560922
(2S,3R)-2-fluoro-3-(4-methoxyphenyl)-1,2-diphenylaziridine
CID 11544255

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R)-2-(4-methoxyphenyl)-3-methyl-4-oxo-1-phenylazetidin-3-yl]benzenediazonium;2,2,2-trifluoroacetate?
The IUPAC name of 4-[(2R,3R)-2-(4-methoxyphenyl)-3-methyl-4-oxo-1-phenylazetidin-3-yl]benzenediazonium;2,2,2-trifluoroacetate (CID 11092077) is 4-[(2R,3R)-2-(4-methoxyphenyl)-3-methyl-4-oxo-1-phenylazetidin-3-yl]benzenediazonium;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-[(2R,3R)-2-(4-methoxyphenyl)-3-methyl-4-oxo-1-phenylazetidin-3-yl]benzenediazonium;2,2,2-trifluoroacetate?
The canonical SMILES for 4-[(2R,3R)-2-(4-methoxyphenyl)-3-methyl-4-oxo-1-phenylazetidin-3-yl]benzenediazonium;2,2,2-trifluoroacetate is COc1ccc([C@H]2N(c3ccccc3)C(=O)[C@]2(C)c2ccc([N+]#N)cc2)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-[(2R,3R)-2-(4-methoxyphenyl)-3-methyl-4-oxo-1-phenylazetidin-3-yl]benzenediazonium;2,2,2-trifluoroacetate?
The InChIKey is YUYYGWQMIBHBNR-BLDCTAJRSA-M. The full InChI is InChI=1S/C23H20N3O2.C2HF3O2/c1-23(17-10-12-18(25-24)13-11-17)21(16-8-14-20(28-2)15-9-16)26(22(23)27)19-6-4-3-5-7-19;3-2(4,5)1(6)7/h3-15,21H,1-2H3;(H,6,7)/q+1;/p-1/t21-,23-;/m1./s1.
What are the key properties of 4-[(2R,3R)-2-(4-methoxyphenyl)-3-methyl-4-oxo-1-phenylazetidin-3-yl]benzenediazonium;2,2,2-trifluoroacetate?
4-[(2R,3R)-2-(4-methoxyphenyl)-3-methyl-4-oxo-1-phenylazetidin-3-yl]benzenediazonium;2,2,2-trifluoroacetate has a molecular weight of 483.45 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R)-2-(4-methoxyphenyl)-3-methyl-4-oxo-1-phenylazetidin-3-yl]benzenediazonium;2,2,2-trifluoroacetate is sourced from PubChem (CID 11092077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).