methyl 3-(1-tritylimidazol-4-yl)propanoate

C26H24N2O2 — CID 10475868

IUPACmethyl 3-(1-tritylimidazol-4-yl)propanoate
SMILESCOC(=O)CCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C26H24N2O2/c1-30-25(29)18-17-24-19-28(20-27-24)26(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,19-20H,17-18H2,1H3
InChIKeyFSUWVSSCCGVYLS-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.83
Rot. Bonds7

About methyl 3-(1-tritylimidazol-4-yl)propanoate

methyl 3-(1-tritylimidazol-4-yl)propanoate (PubChem CID 10475868) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl 3-(1-tritylimidazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1-tritylimidazol-4-yl)propanoate
PubChem CID10475868
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Namemethyl 3-(1-tritylimidazol-4-yl)propanoate
SMILESCOC(=O)CCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C26H24N2O2/c1-30-25(29)18-17-24-19-28(20-27-24)26(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,19-20H,17-18H2,1H3
InChIKeyFSUWVSSCCGVYLS-UHFFFAOYSA-N
XLogP4.83
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-tritylimidazol-4-yl)propanoate?
The IUPAC name of methyl 3-(1-tritylimidazol-4-yl)propanoate (CID 10475868) is methyl 3-(1-tritylimidazol-4-yl)propanoate.
What is the SMILES notation for methyl 3-(1-tritylimidazol-4-yl)propanoate?
The canonical SMILES for methyl 3-(1-tritylimidazol-4-yl)propanoate is COC(=O)CCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of methyl 3-(1-tritylimidazol-4-yl)propanoate?
The InChIKey is FSUWVSSCCGVYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2/c1-30-25(29)18-17-24-19-28(20-27-24)26(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,19-20H,17-18H2,1H3.
What are the key properties of methyl 3-(1-tritylimidazol-4-yl)propanoate?
methyl 3-(1-tritylimidazol-4-yl)propanoate has a molecular weight of 396.49 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-tritylimidazol-4-yl)propanoate is sourced from PubChem (CID 10475868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).