ethyl (2S)-3-(4-nitrophenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate

C21H18N6O6 — CID 42584186

IUPACethyl (2S)-3-(4-nitrophenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate
SMILESCCOC(=O)N1C=CN(c2ccc([N+](=O)[O-])cc2)[C@@H]1c1nccn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18N6O6/c1-2-33-21(28)25-14-13-24(16-5-9-18(10-6-16)27(31)32)20(25)19-22-11-12-23(19)15-3-7-17(8-4-15)26(29)30/h3-14,20H,2H2,1H3/t20-/m0/s1
InChIKeyPFMBXDMFDDRMGW-FQEVSTJZSA-N
MW450.41 g/mol
LogP4.14
Rot. Bonds6

About ethyl (2S)-3-(4-nitrophenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate

ethyl (2S)-3-(4-nitrophenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate (PubChem CID 42584186) has the molecular formula C21H18N6O6 and a molecular weight of 450.41 g/mol. Its IUPAC name is ethyl (2S)-3-(4-nitrophenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-3-(4-nitrophenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate
PubChem CID42584186
Molecular FormulaC21H18N6O6
Molecular Weight450.41 g/mol
Exact Mass450.13
IUPAC Nameethyl (2S)-3-(4-nitrophenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate
SMILESCCOC(=O)N1C=CN(c2ccc([N+](=O)[O-])cc2)[C@@H]1c1nccn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18N6O6/c1-2-33-21(28)25-14-13-24(16-5-9-18(10-6-16)27(31)32)20(25)19-22-11-12-23(19)15-3-7-17(8-4-15)26(29)30/h3-14,20H,2H2,1H3/t20-/m0/s1
InChIKeyPFMBXDMFDDRMGW-FQEVSTJZSA-N
XLogP4.14
TPSA136.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(4-nitrophenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate?
The IUPAC name of ethyl (2S)-3-(4-nitrophenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate (CID 42584186) is ethyl (2S)-3-(4-nitrophenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate.
What is the SMILES notation for ethyl (2S)-3-(4-nitrophenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate?
The canonical SMILES for ethyl (2S)-3-(4-nitrophenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate is CCOC(=O)N1C=CN(c2ccc([N+](=O)[O-])cc2)[C@@H]1c1nccn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (2S)-3-(4-nitrophenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate?
The InChIKey is PFMBXDMFDDRMGW-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H18N6O6/c1-2-33-21(28)25-14-13-24(16-5-9-18(10-6-16)27(31)32)20(25)19-22-11-12-23(19)15-3-7-17(8-4-15)26(29)30/h3-14,20H,2H2,1H3/t20-/m0/s1.
What are the key properties of ethyl (2S)-3-(4-nitrophenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate?
ethyl (2S)-3-(4-nitrophenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate has a molecular weight of 450.41 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(4-nitrophenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate is sourced from PubChem (CID 42584186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).