[7-(4-chlorophenyl)-5-hydroxy-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl] methyl carbonate

C28H19ClF3NO4 — CID 150949435

IUPAC[7-(4-chlorophenyl)-5-hydroxy-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl] methyl carbonate
SMILESCOC(=O)Oc1cccc2c1c1c(O)cc(-c3ccc(Cl)cc3)cc1n2Cc1ccccc1C(F)(F)F
InChIInChI=1S/C28H19ClF3NO4/c1-36-27(35)37-24-8-4-7-21-26(24)25-22(13-18(14-23(25)34)16-9-11-19(29)12-10-16)33(21)15-17-5-2-3-6-20(17)28(30,31)32/h2-14,34H,15H2,1H3
InChIKeyLJTVTLORIVLLIF-UHFFFAOYSA-N
MW525.91 g/mol
LogP8.03
Rot. Bonds4

About [7-(4-chlorophenyl)-5-hydroxy-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl] methyl carbonate

[7-(4-chlorophenyl)-5-hydroxy-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl] methyl carbonate (PubChem CID 150949435) has the molecular formula C28H19ClF3NO4 and a molecular weight of 525.91 g/mol. Its IUPAC name is [7-(4-chlorophenyl)-5-hydroxy-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl] methyl carbonate.

Molecular Properties

Compound Name[7-(4-chlorophenyl)-5-hydroxy-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl] methyl carbonate
PubChem CID150949435
Molecular FormulaC28H19ClF3NO4
Molecular Weight525.91 g/mol
Exact Mass525.10
IUPAC Name[7-(4-chlorophenyl)-5-hydroxy-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl] methyl carbonate
SMILESCOC(=O)Oc1cccc2c1c1c(O)cc(-c3ccc(Cl)cc3)cc1n2Cc1ccccc1C(F)(F)F
InChIInChI=1S/C28H19ClF3NO4/c1-36-27(35)37-24-8-4-7-21-26(24)25-22(13-18(14-23(25)34)16-9-11-19(29)12-10-16)33(21)15-17-5-2-3-6-20(17)28(30,31)32/h2-14,34H,15H2,1H3
InChIKeyLJTVTLORIVLLIF-UHFFFAOYSA-N
XLogP8.03
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.91
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[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
2-[5-carbamoyl-2-(4-chlorophenyl)-9-[[3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
CID 21264326
7-(4-chlorophenyl)-9-[(2-phenoxyphenyl)methyl]carbazole-4-carboxamide
CID 174414665
methyl 7-ethyl-9-[(2-fluorophenyl)methyl]-5-hydroxycarbazole-4-carboxylate
CID 22738994
7-methyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazole-4-carboxamide
CID 174401716
methyl 2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetate
CID 151305881
2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetic acid
CID 151349346
7-ethyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazole-4-carboxamide
CID 174414256
7-(2,4-dichlorophenyl)-9-[[2-(difluoromethoxy)phenyl]methyl]carbazole-4-carboxamide
CID 175235599
methyl 7-ethyl-5-hydroxy-9-[(2-phenoxyphenyl)methyl]carbazole-4-carboxylate
CID 22739554
methyl 2-[[1-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetate
CID 10182116

Frequently Asked Questions

What is the IUPAC name of [7-(4-chlorophenyl)-5-hydroxy-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl] methyl carbonate?
The IUPAC name of [7-(4-chlorophenyl)-5-hydroxy-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl] methyl carbonate (CID 150949435) is [7-(4-chlorophenyl)-5-hydroxy-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl] methyl carbonate.
What is the SMILES notation for [7-(4-chlorophenyl)-5-hydroxy-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl] methyl carbonate?
The canonical SMILES for [7-(4-chlorophenyl)-5-hydroxy-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl] methyl carbonate is COC(=O)Oc1cccc2c1c1c(O)cc(-c3ccc(Cl)cc3)cc1n2Cc1ccccc1C(F)(F)F.
What is the InChIKey of [7-(4-chlorophenyl)-5-hydroxy-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl] methyl carbonate?
The InChIKey is LJTVTLORIVLLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClF3NO4/c1-36-27(35)37-24-8-4-7-21-26(24)25-22(13-18(14-23(25)34)16-9-11-19(29)12-10-16)33(21)15-17-5-2-3-6-20(17)28(30,31)32/h2-14,34H,15H2,1H3.
What are the key properties of [7-(4-chlorophenyl)-5-hydroxy-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl] methyl carbonate?
[7-(4-chlorophenyl)-5-hydroxy-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl] methyl carbonate has a molecular weight of 525.91 g/mol, XLogP of 8.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-chlorophenyl)-5-hydroxy-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl] methyl carbonate is sourced from PubChem (CID 150949435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).