ethyl 2-(benzhydrylideneamino)-3-(1-trityl-1,2,4-triazol-3-yl)propanoate

C39H34N4O2 — CID 90396072

IUPACethyl 2-(benzhydrylideneamino)-3-(1-trityl-1,2,4-triazol-3-yl)propanoate
SMILESCCOC(=O)C(Cc1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H34N4O2/c1-2-45-38(44)35(41-37(30-18-8-3-9-19-30)31-20-10-4-11-21-31)28-36-40-29-43(42-36)39(32-22-12-5-13-23-32,33-24-14-6-15-25-33)34-26-16-7-17-27-34/h3-27,29,35H,2,28H2,1H3
InChIKeyIIJLLXUIXXHRNG-UHFFFAOYSA-N
MW590.73 g/mol
LogP7.13
Rot. Bonds11

About ethyl 2-(benzhydrylideneamino)-3-(1-trityl-1,2,4-triazol-3-yl)propanoate

ethyl 2-(benzhydrylideneamino)-3-(1-trityl-1,2,4-triazol-3-yl)propanoate (PubChem CID 90396072) has the molecular formula C39H34N4O2 and a molecular weight of 590.73 g/mol. Its IUPAC name is ethyl 2-(benzhydrylideneamino)-3-(1-trityl-1,2,4-triazol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(benzhydrylideneamino)-3-(1-trityl-1,2,4-triazol-3-yl)propanoate
PubChem CID90396072
Molecular FormulaC39H34N4O2
Molecular Weight590.73 g/mol
Exact Mass590.27
IUPAC Nameethyl 2-(benzhydrylideneamino)-3-(1-trityl-1,2,4-triazol-3-yl)propanoate
SMILESCCOC(=O)C(Cc1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H34N4O2/c1-2-45-38(44)35(41-37(30-18-8-3-9-19-30)31-20-10-4-11-21-31)28-36-40-29-43(42-36)39(32-22-12-5-13-23-32,33-24-14-6-15-25-33)34-26-16-7-17-27-34/h3-27,29,35H,2,28H2,1H3
InChIKeyIIJLLXUIXXHRNG-UHFFFAOYSA-N
XLogP7.13
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-trityl-1,2,4-triazol-3-yl)propanoate
CID 90396073
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ethyl 2-(benzhydrylideneamino)-3-[2-(bromomethyl)phenyl]propanoate
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ethyl 2-(benzhydrylideneamino)-3-(3,4-dimethylphenyl)propanoate
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ethyl 2-(benzhydrylideneamino)-5-[tert-butyl(diphenyl)silyl]pent-4-ynoate
CID 10007553
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzhydrylideneamino)-3-(1-trityl-1,2,4-triazol-3-yl)propanoate?
The IUPAC name of ethyl 2-(benzhydrylideneamino)-3-(1-trityl-1,2,4-triazol-3-yl)propanoate (CID 90396072) is ethyl 2-(benzhydrylideneamino)-3-(1-trityl-1,2,4-triazol-3-yl)propanoate.
What is the SMILES notation for ethyl 2-(benzhydrylideneamino)-3-(1-trityl-1,2,4-triazol-3-yl)propanoate?
The canonical SMILES for ethyl 2-(benzhydrylideneamino)-3-(1-trityl-1,2,4-triazol-3-yl)propanoate is CCOC(=O)C(Cc1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-(benzhydrylideneamino)-3-(1-trityl-1,2,4-triazol-3-yl)propanoate?
The InChIKey is IIJLLXUIXXHRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N4O2/c1-2-45-38(44)35(41-37(30-18-8-3-9-19-30)31-20-10-4-11-21-31)28-36-40-29-43(42-36)39(32-22-12-5-13-23-32,33-24-14-6-15-25-33)34-26-16-7-17-27-34/h3-27,29,35H,2,28H2,1H3.
What are the key properties of ethyl 2-(benzhydrylideneamino)-3-(1-trityl-1,2,4-triazol-3-yl)propanoate?
ethyl 2-(benzhydrylideneamino)-3-(1-trityl-1,2,4-triazol-3-yl)propanoate has a molecular weight of 590.73 g/mol, XLogP of 7.13, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzhydrylideneamino)-3-(1-trityl-1,2,4-triazol-3-yl)propanoate is sourced from PubChem (CID 90396072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).