[5-carbamoyl-9-[(2-phenylphenyl)methyl]carbazol-4-yl] ethaneperoxoate

C28H22N2O4 — CID 175098119

IUPAC[5-carbamoyl-9-[(2-phenylphenyl)methyl]carbazol-4-yl] ethaneperoxoate
SMILESCC(=O)OOc1cccc2c1c1c(C(N)=O)cccc1n2Cc1ccccc1-c1ccccc1
InChIInChI=1S/C28H22N2O4/c1-18(31)33-34-25-16-8-15-24-27(25)26-22(28(29)32)13-7-14-23(26)30(24)17-20-11-5-6-12-21(20)19-9-3-2-4-10-19/h2-16H,17H2,1H3,(H2,29,32)
InChIKeyYQXFYRLXYSDKHO-UHFFFAOYSA-N
MW450.49 g/mol
LogP5.47
Rot. Bonds6

About [5-carbamoyl-9-[(2-phenylphenyl)methyl]carbazol-4-yl] ethaneperoxoate

[5-carbamoyl-9-[(2-phenylphenyl)methyl]carbazol-4-yl] ethaneperoxoate (PubChem CID 175098119) has the molecular formula C28H22N2O4 and a molecular weight of 450.49 g/mol. Its IUPAC name is [5-carbamoyl-9-[(2-phenylphenyl)methyl]carbazol-4-yl] ethaneperoxoate.

Molecular Properties

Compound Name[5-carbamoyl-9-[(2-phenylphenyl)methyl]carbazol-4-yl] ethaneperoxoate
PubChem CID175098119
Molecular FormulaC28H22N2O4
Molecular Weight450.49 g/mol
Exact Mass450.16
IUPAC Name[5-carbamoyl-9-[(2-phenylphenyl)methyl]carbazol-4-yl] ethaneperoxoate
SMILESCC(=O)OOc1cccc2c1c1c(C(N)=O)cccc1n2Cc1ccccc1-c1ccccc1
InChIInChI=1S/C28H22N2O4/c1-18(31)33-34-25-16-8-15-24-27(25)26-22(28(29)32)13-7-14-23(26)30(24)17-20-11-5-6-12-21(20)19-9-3-2-4-10-19/h2-16H,17H2,1H3,(H2,29,32)
InChIKeyYQXFYRLXYSDKHO-UHFFFAOYSA-N
XLogP5.47
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-hydroxy-7-phenyl-9-[(2-phenylphenyl)methyl]carbazole-4-carboxamide
CID 22741264
7-ethyl-9-[(2-phenylphenyl)methyl]carbazole-4-carboxamide
CID 174418413
methyl 5-hydroxy-9-[(2-phenylphenyl)methyl]carbazole-4-carboxylate
CID 22738163
[5-carbamoyl-9-[(2-methylphenyl)methyl]carbazol-4-yl] 2-hydroxyacetate
CID 91121386
7-(4-chlorophenyl)-9-[(2-phenylphenyl)methyl]carbazole-4-carboxamide
CID 175233517
[5-carbamoyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl] 2-hydroxyacetate
CID 90986809
ethyl 2-(9-benzyl-5-carbamoylcarbazol-4-yl)oxyacetate
CID 10135735
2-[3-oxamoyl-1-[(2-phenylphenyl)methyl]-2-propylindol-4-yl]-2-oxoacetic acid
CID 22359335
2-[5-carbamoyl-2-ethyl-9-[(2-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid
CID 21264313
methyl 2-[5-carbamoyl-9-[(2,3-difluorophenyl)methyl]carbazol-4-yl]oxyacetate
CID 86756275
2-[4-methoxy-2-methyl-1-[(2-phenylphenyl)methyl]indol-3-yl]acetohydrazide
CID 10597071
9-[(2-benzylphenyl)methyl]-5-hydroxy-7-phenylcarbazole-4-carboxamide
CID 22741129

Frequently Asked Questions

What is the IUPAC name of [5-carbamoyl-9-[(2-phenylphenyl)methyl]carbazol-4-yl] ethaneperoxoate?
The IUPAC name of [5-carbamoyl-9-[(2-phenylphenyl)methyl]carbazol-4-yl] ethaneperoxoate (CID 175098119) is [5-carbamoyl-9-[(2-phenylphenyl)methyl]carbazol-4-yl] ethaneperoxoate.
What is the SMILES notation for [5-carbamoyl-9-[(2-phenylphenyl)methyl]carbazol-4-yl] ethaneperoxoate?
The canonical SMILES for [5-carbamoyl-9-[(2-phenylphenyl)methyl]carbazol-4-yl] ethaneperoxoate is CC(=O)OOc1cccc2c1c1c(C(N)=O)cccc1n2Cc1ccccc1-c1ccccc1.
What is the InChIKey of [5-carbamoyl-9-[(2-phenylphenyl)methyl]carbazol-4-yl] ethaneperoxoate?
The InChIKey is YQXFYRLXYSDKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O4/c1-18(31)33-34-25-16-8-15-24-27(25)26-22(28(29)32)13-7-14-23(26)30(24)17-20-11-5-6-12-21(20)19-9-3-2-4-10-19/h2-16H,17H2,1H3,(H2,29,32).
What are the key properties of [5-carbamoyl-9-[(2-phenylphenyl)methyl]carbazol-4-yl] ethaneperoxoate?
[5-carbamoyl-9-[(2-phenylphenyl)methyl]carbazol-4-yl] ethaneperoxoate has a molecular weight of 450.49 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-carbamoyl-9-[(2-phenylphenyl)methyl]carbazol-4-yl] ethaneperoxoate is sourced from PubChem (CID 175098119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).