2-[5-carbamoyl-9-[[3-(difluoromethoxy)phenyl]methyl]-2-ethylcarbazol-4-yl]peroxyacetic acid

C25H22F2N2O6 — CID 151981594

IUPAC2-[5-carbamoyl-9-[[3-(difluoromethoxy)phenyl]methyl]-2-ethylcarbazol-4-yl]peroxyacetic acid
SMILESCCc1cc(OOCC(=O)O)c2c3c(C(N)=O)cccc3n(Cc3cccc(OC(F)F)c3)c2c1
InChIInChI=1S/C25H22F2N2O6/c1-2-14-10-19-23(20(11-14)35-33-13-21(30)31)22-17(24(28)32)7-4-8-18(22)29(19)12-15-5-3-6-16(9-15)34-25(26)27/h3-11,25H,2,12-13H2,1H3,(H2,28,32)(H,30,31)
InChIKeyUCUFZZMOXPRRKA-UHFFFAOYSA-N
MW484.46 g/mol
LogP4.50
Rot. Bonds10

About 2-[5-carbamoyl-9-[[3-(difluoromethoxy)phenyl]methyl]-2-ethylcarbazol-4-yl]peroxyacetic acid

2-[5-carbamoyl-9-[[3-(difluoromethoxy)phenyl]methyl]-2-ethylcarbazol-4-yl]peroxyacetic acid (PubChem CID 151981594) has the molecular formula C25H22F2N2O6 and a molecular weight of 484.46 g/mol. Its IUPAC name is 2-[5-carbamoyl-9-[[3-(difluoromethoxy)phenyl]methyl]-2-ethylcarbazol-4-yl]peroxyacetic acid.

Molecular Properties

Compound Name2-[5-carbamoyl-9-[[3-(difluoromethoxy)phenyl]methyl]-2-ethylcarbazol-4-yl]peroxyacetic acid
PubChem CID151981594
Molecular FormulaC25H22F2N2O6
Molecular Weight484.46 g/mol
Exact Mass484.14
IUPAC Name2-[5-carbamoyl-9-[[3-(difluoromethoxy)phenyl]methyl]-2-ethylcarbazol-4-yl]peroxyacetic acid
SMILESCCc1cc(OOCC(=O)O)c2c3c(C(N)=O)cccc3n(Cc3cccc(OC(F)F)c3)c2c1
InChIInChI=1S/C25H22F2N2O6/c1-2-14-10-19-23(20(11-14)35-33-13-21(30)31)22-17(24(28)32)7-4-8-18(22)29(19)12-15-5-3-6-16(9-15)34-25(26)27/h3-11,25H,2,12-13H2,1H3,(H2,28,32)(H,30,31)
InChIKeyUCUFZZMOXPRRKA-UHFFFAOYSA-N
XLogP4.50
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 54.50
H-Bond Donors ≤ 52
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-9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propylcarbazol-4-yl]peroxyacetic acid
CID 151706582
7-butyl-9-[[3-(difluoromethoxy)phenyl]methyl]carbazole-4-carboxamide
CID 174400322
2-[5-carbamoyl-2-ethyl-9-[(2-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid
CID 21264313
7-ethyl-9-[(3-fluorophenyl)methyl]-5-hydroxycarbazole-4-carboxamide
CID 22738776
2-[5-carbamoyl-2-ethyl-9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
CID 70242409
9-[[4-(difluoromethoxy)phenyl]methyl]-7-propylcarbazole-4-carboxamide
CID 175233543
2-[5-carbamoyl-9-[(3-iodophenyl)methyl]carbazol-4-yl]oxyacetic acid
CID 10207176
2-[2-butyl-5-carbamoyl-9-[(4-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid
CID 70240902
7-ethyl-5-hydroxy-9-[[3-(trifluoromethyl)phenyl]methyl]carbazole-4-carboxamide
CID 22738225
5-hydroxy-7-pentyl-9-[(3-phenoxyphenyl)methyl]carbazole-4-carboxamide
CID 22740496
2-[5-carbamoyl-9-[(3-carbamoylphenyl)methyl]-2-phenylcarbazol-4-yl]oxyacetic acid
CID 70241092
ethyl 2-(9-benzyl-5-carbamoylcarbazol-4-yl)oxyacetate
CID 10135735

Frequently Asked Questions

What is the IUPAC name of 2-[5-carbamoyl-9-[[3-(difluoromethoxy)phenyl]methyl]-2-ethylcarbazol-4-yl]peroxyacetic acid?
The IUPAC name of 2-[5-carbamoyl-9-[[3-(difluoromethoxy)phenyl]methyl]-2-ethylcarbazol-4-yl]peroxyacetic acid (CID 151981594) is 2-[5-carbamoyl-9-[[3-(difluoromethoxy)phenyl]methyl]-2-ethylcarbazol-4-yl]peroxyacetic acid.
What is the SMILES notation for 2-[5-carbamoyl-9-[[3-(difluoromethoxy)phenyl]methyl]-2-ethylcarbazol-4-yl]peroxyacetic acid?
The canonical SMILES for 2-[5-carbamoyl-9-[[3-(difluoromethoxy)phenyl]methyl]-2-ethylcarbazol-4-yl]peroxyacetic acid is CCc1cc(OOCC(=O)O)c2c3c(C(N)=O)cccc3n(Cc3cccc(OC(F)F)c3)c2c1.
What is the InChIKey of 2-[5-carbamoyl-9-[[3-(difluoromethoxy)phenyl]methyl]-2-ethylcarbazol-4-yl]peroxyacetic acid?
The InChIKey is UCUFZZMOXPRRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O6/c1-2-14-10-19-23(20(11-14)35-33-13-21(30)31)22-17(24(28)32)7-4-8-18(22)29(19)12-15-5-3-6-16(9-15)34-25(26)27/h3-11,25H,2,12-13H2,1H3,(H2,28,32)(H,30,31).
What are the key properties of 2-[5-carbamoyl-9-[[3-(difluoromethoxy)phenyl]methyl]-2-ethylcarbazol-4-yl]peroxyacetic acid?
2-[5-carbamoyl-9-[[3-(difluoromethoxy)phenyl]methyl]-2-ethylcarbazol-4-yl]peroxyacetic acid has a molecular weight of 484.46 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-carbamoyl-9-[[3-(difluoromethoxy)phenyl]methyl]-2-ethylcarbazol-4-yl]peroxyacetic acid is sourced from PubChem (CID 151981594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).