(E)-3-(2-trityl-1H-imidazol-5-yl)prop-2-enoic acid

C25H20N2O2 — CID 70244277

IUPAC(E)-3-(2-trityl-1H-imidazol-5-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(C(c2ccccc2)(c2ccccc2)c2ccccc2)[nH]1
InChIInChI=1S/C25H20N2O2/c28-23(29)17-16-22-18-26-24(27-22)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H,(H,26,27)(H,28,29)/b17-16+
InChIKeyJGJSYMDQDLIOMJ-WUKNDPDISA-N
MW380.45 g/mol
LogP4.89
Rot. Bonds6

About (E)-3-(2-trityl-1H-imidazol-5-yl)prop-2-enoic acid

(E)-3-(2-trityl-1H-imidazol-5-yl)prop-2-enoic acid (PubChem CID 70244277) has the molecular formula C25H20N2O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is (E)-3-(2-trityl-1H-imidazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-trityl-1H-imidazol-5-yl)prop-2-enoic acid
PubChem CID70244277
Molecular FormulaC25H20N2O2
Molecular Weight380.45 g/mol
Exact Mass380.15
IUPAC Name(E)-3-(2-trityl-1H-imidazol-5-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(C(c2ccccc2)(c2ccccc2)c2ccccc2)[nH]1
InChIInChI=1S/C25H20N2O2/c28-23(29)17-16-22-18-26-24(27-22)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H,(H,26,27)(H,28,29)/b17-16+
InChIKeyJGJSYMDQDLIOMJ-WUKNDPDISA-N
XLogP4.89
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-trityl-1H-imidazol-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-trityl-1H-imidazol-5-yl)prop-2-enoic acid (CID 70244277) is (E)-3-(2-trityl-1H-imidazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-trityl-1H-imidazol-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-trityl-1H-imidazol-5-yl)prop-2-enoic acid is O=C(O)/C=C/c1cnc(C(c2ccccc2)(c2ccccc2)c2ccccc2)[nH]1.
What is the InChIKey of (E)-3-(2-trityl-1H-imidazol-5-yl)prop-2-enoic acid?
The InChIKey is JGJSYMDQDLIOMJ-WUKNDPDISA-N. The full InChI is InChI=1S/C25H20N2O2/c28-23(29)17-16-22-18-26-24(27-22)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H,(H,26,27)(H,28,29)/b17-16+.
What are the key properties of (E)-3-(2-trityl-1H-imidazol-5-yl)prop-2-enoic acid?
(E)-3-(2-trityl-1H-imidazol-5-yl)prop-2-enoic acid has a molecular weight of 380.45 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-trityl-1H-imidazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 70244277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).