ethyl 5-[4-[(1-tritylimidazol-2-yl)amino]butyl]-2,5-dihydro-1,2-oxazole-3-carboxylate

C32H34N4O3 — CID 57122318

IUPACethyl 5-[4-[(1-tritylimidazol-2-yl)amino]butyl]-2,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=CC(CCCCNc2nccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)ON1
InChIInChI=1S/C32H34N4O3/c1-2-38-30(37)29-24-28(39-35-29)20-12-13-21-33-31-34-22-23-36(31)32(25-14-6-3-7-15-25,26-16-8-4-9-17-26)27-18-10-5-11-19-27/h3-11,14-19,22-24,28,35H,2,12-13,20-21H2,1H3,(H,33,34)
InChIKeyVPNSYRZUBLKHKS-UHFFFAOYSA-N
MW522.65 g/mol
LogP5.66
Rot. Bonds12

About ethyl 5-[4-[(1-tritylimidazol-2-yl)amino]butyl]-2,5-dihydro-1,2-oxazole-3-carboxylate

ethyl 5-[4-[(1-tritylimidazol-2-yl)amino]butyl]-2,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 57122318) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is ethyl 5-[4-[(1-tritylimidazol-2-yl)amino]butyl]-2,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[(1-tritylimidazol-2-yl)amino]butyl]-2,5-dihydro-1,2-oxazole-3-carboxylate
PubChem CID57122318
Molecular FormulaC32H34N4O3
Molecular Weight522.65 g/mol
Exact Mass522.26
IUPAC Nameethyl 5-[4-[(1-tritylimidazol-2-yl)amino]butyl]-2,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=CC(CCCCNc2nccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)ON1
InChIInChI=1S/C32H34N4O3/c1-2-38-30(37)29-24-28(39-35-29)20-12-13-21-33-31-34-22-23-36(31)32(25-14-6-3-7-15-25,26-16-8-4-9-17-26)27-18-10-5-11-19-27/h3-11,14-19,22-24,28,35H,2,12-13,20-21H2,1H3,(H,33,34)
InChIKeyVPNSYRZUBLKHKS-UHFFFAOYSA-N
XLogP5.66
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[(1-tritylimidazol-2-yl)amino]butyl]-2,5-dihydro-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-[(1-tritylimidazol-2-yl)amino]butyl]-2,5-dihydro-1,2-oxazole-3-carboxylate (CID 57122318) is ethyl 5-[4-[(1-tritylimidazol-2-yl)amino]butyl]-2,5-dihydro-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-[(1-tritylimidazol-2-yl)amino]butyl]-2,5-dihydro-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-[(1-tritylimidazol-2-yl)amino]butyl]-2,5-dihydro-1,2-oxazole-3-carboxylate is CCOC(=O)C1=CC(CCCCNc2nccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)ON1.
What is the InChIKey of ethyl 5-[4-[(1-tritylimidazol-2-yl)amino]butyl]-2,5-dihydro-1,2-oxazole-3-carboxylate?
The InChIKey is VPNSYRZUBLKHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-2-38-30(37)29-24-28(39-35-29)20-12-13-21-33-31-34-22-23-36(31)32(25-14-6-3-7-15-25,26-16-8-4-9-17-26)27-18-10-5-11-19-27/h3-11,14-19,22-24,28,35H,2,12-13,20-21H2,1H3,(H,33,34).
What are the key properties of ethyl 5-[4-[(1-tritylimidazol-2-yl)amino]butyl]-2,5-dihydro-1,2-oxazole-3-carboxylate?
ethyl 5-[4-[(1-tritylimidazol-2-yl)amino]butyl]-2,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 522.65 g/mol, XLogP of 5.66, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[(1-tritylimidazol-2-yl)amino]butyl]-2,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 57122318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).