azetidin-3-yl 2-(2,4-dichlorophenyl)-5-methyl-1-[4-(4-nitrooxybut-1-ynyl)phenyl]imidazole-4-carboxylate;2,2,2-trifluoroacetic acid

C26H21Cl2F3N4O7 — CID 121249275

IUPACazetidin-3-yl 2-(2,4-dichlorophenyl)-5-methyl-1-[4-(4-nitrooxybut-1-ynyl)phenyl]imidazole-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESCc1c(C(=O)OC2CNC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(C#CCCO[N+](=O)[O-])cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H20Cl2N4O5.C2HF3O2/c1-15-22(24(31)35-19-13-27-14-19)28-23(20-10-7-17(25)12-21(20)26)29(15)18-8-5-16(6-9-18)4-2-3-11-34-30(32)33;3-2(4,5)1(6)7/h5-10,12,19,27H,3,11,13-14H2,1H3;(H,6,7)
InChIKeyMTHKCPMQQLOPNG-UHFFFAOYSA-N
MW629.38 g/mol
LogP4.87
Rot. Bonds7

About azetidin-3-yl 2-(2,4-dichlorophenyl)-5-methyl-1-[4-(4-nitrooxybut-1-ynyl)phenyl]imidazole-4-carboxylate;2,2,2-trifluoroacetic acid

azetidin-3-yl 2-(2,4-dichlorophenyl)-5-methyl-1-[4-(4-nitrooxybut-1-ynyl)phenyl]imidazole-4-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 121249275) has the molecular formula C26H21Cl2F3N4O7 and a molecular weight of 629.38 g/mol. Its IUPAC name is azetidin-3-yl 2-(2,4-dichlorophenyl)-5-methyl-1-[4-(4-nitrooxybut-1-ynyl)phenyl]imidazole-4-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameazetidin-3-yl 2-(2,4-dichlorophenyl)-5-methyl-1-[4-(4-nitrooxybut-1-ynyl)phenyl]imidazole-4-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID121249275
Molecular FormulaC26H21Cl2F3N4O7
Molecular Weight629.38 g/mol
Exact Mass628.07
IUPAC Nameazetidin-3-yl 2-(2,4-dichlorophenyl)-5-methyl-1-[4-(4-nitrooxybut-1-ynyl)phenyl]imidazole-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESCc1c(C(=O)OC2CNC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(C#CCCO[N+](=O)[O-])cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H20Cl2N4O5.C2HF3O2/c1-15-22(24(31)35-19-13-27-14-19)28-23(20-10-7-17(25)12-21(20)26)29(15)18-8-5-16(6-9-18)4-2-3-11-34-30(32)33;3-2(4,5)1(6)7/h5-10,12,19,27H,3,11,13-14H2,1H3;(H,6,7)
InChIKeyMTHKCPMQQLOPNG-UHFFFAOYSA-N
XLogP4.87
TPSA145.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.38
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azetidin-3-yl 2-(2,4-dichlorophenyl)-5-methyl-1-[4-(4-nitrooxybut-1-ynyl)phenyl]imidazole-4-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of azetidin-3-yl 2-(2,4-dichlorophenyl)-5-methyl-1-[4-(4-nitrooxybut-1-ynyl)phenyl]imidazole-4-carboxylate;2,2,2-trifluoroacetic acid (CID 121249275) is azetidin-3-yl 2-(2,4-dichlorophenyl)-5-methyl-1-[4-(4-nitrooxybut-1-ynyl)phenyl]imidazole-4-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for azetidin-3-yl 2-(2,4-dichlorophenyl)-5-methyl-1-[4-(4-nitrooxybut-1-ynyl)phenyl]imidazole-4-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for azetidin-3-yl 2-(2,4-dichlorophenyl)-5-methyl-1-[4-(4-nitrooxybut-1-ynyl)phenyl]imidazole-4-carboxylate;2,2,2-trifluoroacetic acid is Cc1c(C(=O)OC2CNC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(C#CCCO[N+](=O)[O-])cc1.O=C(O)C(F)(F)F.
What is the InChIKey of azetidin-3-yl 2-(2,4-dichlorophenyl)-5-methyl-1-[4-(4-nitrooxybut-1-ynyl)phenyl]imidazole-4-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is MTHKCPMQQLOPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N4O5.C2HF3O2/c1-15-22(24(31)35-19-13-27-14-19)28-23(20-10-7-17(25)12-21(20)26)29(15)18-8-5-16(6-9-18)4-2-3-11-34-30(32)33;3-2(4,5)1(6)7/h5-10,12,19,27H,3,11,13-14H2,1H3;(H,6,7).
What are the key properties of azetidin-3-yl 2-(2,4-dichlorophenyl)-5-methyl-1-[4-(4-nitrooxybut-1-ynyl)phenyl]imidazole-4-carboxylate;2,2,2-trifluoroacetic acid?
azetidin-3-yl 2-(2,4-dichlorophenyl)-5-methyl-1-[4-(4-nitrooxybut-1-ynyl)phenyl]imidazole-4-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 629.38 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-yl 2-(2,4-dichlorophenyl)-5-methyl-1-[4-(4-nitrooxybut-1-ynyl)phenyl]imidazole-4-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 121249275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).