trans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid

C26H22N2O2 — CID 10982118

IUPACtrans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C26H22N2O2/c29-25(30)23-16-22(23)24-17-28(18-27-24)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17-18,22-23H,16H2,(H,29,30)/t22-,23-/m1/s1
InChIKeyGGJDMPXIOUAVEN-DHIUTWEWSA-N
MW394.47 g/mol
LogP4.91
Rot. Bonds6

About trans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid (PubChem CID 10982118) has the molecular formula C26H22N2O2 and a molecular weight of 394.47 g/mol. Its IUPAC name is trans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid
PubChem CID10982118
Molecular FormulaC26H22N2O2
Molecular Weight394.47 g/mol
Exact Mass394.17
IUPAC Nametrans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C26H22N2O2/c29-25(30)23-16-22(23)24-17-28(18-27-24)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17-18,22-23H,16H2,(H,29,30)/t22-,23-/m1/s1
InChIKeyGGJDMPXIOUAVEN-DHIUTWEWSA-N
XLogP4.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 trans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid (CID 10982118) is trans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@H]1c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of trans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid?
The InChIKey is GGJDMPXIOUAVEN-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H22N2O2/c29-25(30)23-16-22(23)24-17-28(18-27-24)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17-18,22-23H,16H2,(H,29,30)/t22-,23-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid has a molecular weight of 394.47 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 10982118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).