methyl 2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetate

C24H18ClF3N2O5 — CID 151305881

IUPACmethyl 2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetate
SMILESCOC(=O)COOc1ccc(Cl)c2c1c1c(C(N)=O)cccc1n2Cc1ccccc1C(F)(F)F
InChIInChI=1S/C24H18ClF3N2O5/c1-33-19(31)12-34-35-18-10-9-16(25)22-21(18)20-14(23(29)32)6-4-8-17(20)30(22)11-13-5-2-3-7-15(13)24(26,27)28/h2-10H,11-12H2,1H3,(H2,29,32)
InChIKeyODJYHWQSOKDZJJ-UHFFFAOYSA-N
MW506.86 g/mol
LogP5.10
Rot. Bonds7

About methyl 2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetate

methyl 2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetate (PubChem CID 151305881) has the molecular formula C24H18ClF3N2O5 and a molecular weight of 506.86 g/mol. Its IUPAC name is methyl 2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetate.

Molecular Properties

Compound Namemethyl 2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetate
PubChem CID151305881
Molecular FormulaC24H18ClF3N2O5
Molecular Weight506.86 g/mol
Exact Mass506.09
IUPAC Namemethyl 2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetate
SMILESCOC(=O)COOc1ccc(Cl)c2c1c1c(C(N)=O)cccc1n2Cc1ccccc1C(F)(F)F
InChIInChI=1S/C24H18ClF3N2O5/c1-33-19(31)12-34-35-18-10-9-16(25)22-21(18)20-14(23(29)32)6-4-8-17(20)30(22)11-13-5-2-3-7-15(13)24(26,27)28/h2-10H,11-12H2,1H3,(H2,29,32)
InChIKeyODJYHWQSOKDZJJ-UHFFFAOYSA-N
XLogP5.10
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.86
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetic acid
CID 151349346
[5-carbamoyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl] 2-hydroxyacetate
CID 90986809
2-[5-carbamoyl-2-methyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
CID 21264357
7-methyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazole-4-carboxamide
CID 174401716
methyl 2-[5-carbamoyl-9-[(2,3-difluorophenyl)methyl]carbazol-4-yl]oxyacetate
CID 86756275
7-ethyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazole-4-carboxamide
CID 174414256
methyl 2-[[1-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetate
CID 10182116
methyl 2-[5-carbamoyl-9-(pyridin-2-ylmethyl)carbazol-4-yl]oxyacetate
CID 86756280
2-[2-butyl-5-carbamoyl-9-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
CID 151626798
[5-carbamoyl-9-[(2-methylphenyl)methyl]carbazol-4-yl] 2-hydroxyacetate
CID 91121386
9-[(3-chloro-2-fluorophenyl)methyl]-8-fluorocarbazole-4-carboxamide
CID 174417772
2-[5-carbamoyl-9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propylcarbazol-4-yl]peroxyacetic acid
CID 151706582

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetate?
The IUPAC name of methyl 2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetate (CID 151305881) is methyl 2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetate.
What is the SMILES notation for methyl 2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetate?
The canonical SMILES for methyl 2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetate is COC(=O)COOc1ccc(Cl)c2c1c1c(C(N)=O)cccc1n2Cc1ccccc1C(F)(F)F.
What is the InChIKey of methyl 2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetate?
The InChIKey is ODJYHWQSOKDZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N2O5/c1-33-19(31)12-34-35-18-10-9-16(25)22-21(18)20-14(23(29)32)6-4-8-17(20)30(22)11-13-5-2-3-7-15(13)24(26,27)28/h2-10H,11-12H2,1H3,(H2,29,32).
What are the key properties of methyl 2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetate?
methyl 2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetate has a molecular weight of 506.86 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetate is sourced from PubChem (CID 151305881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).