(4R,5S)-2,4,5-tris(4-ethoxyphenyl)-4,5-dihydro-1H-imidazole

C27H30N2O3 — CID 155541189

IUPAC(4R,5S)-2,4,5-tris(4-ethoxyphenyl)-4,5-dihydro-1H-imidazole
SMILESCCOc1ccc(C2=N[C@H](c3ccc(OCC)cc3)[C@H](c3ccc(OCC)cc3)N2)cc1
InChIInChI=1S/C27H30N2O3/c1-4-30-22-13-7-19(8-14-22)25-26(20-9-15-23(16-10-20)31-5-2)29-27(28-25)21-11-17-24(18-12-21)32-6-3/h7-18,25-26H,4-6H2,1-3H3,(H,28,29)/t25-,26+
InChIKeyOTXVMDYWSQMHKU-WMPKNSHKSA-N
MW430.55 g/mol
LogP5.72
Rot. Bonds9

About (4R,5S)-2,4,5-tris(4-ethoxyphenyl)-4,5-dihydro-1H-imidazole

(4R,5S)-2,4,5-tris(4-ethoxyphenyl)-4,5-dihydro-1H-imidazole (PubChem CID 155541189) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is (4R,5S)-2,4,5-tris(4-ethoxyphenyl)-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name(4R,5S)-2,4,5-tris(4-ethoxyphenyl)-4,5-dihydro-1H-imidazole
PubChem CID155541189
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name(4R,5S)-2,4,5-tris(4-ethoxyphenyl)-4,5-dihydro-1H-imidazole
SMILESCCOc1ccc(C2=N[C@H](c3ccc(OCC)cc3)[C@H](c3ccc(OCC)cc3)N2)cc1
InChIInChI=1S/C27H30N2O3/c1-4-30-22-13-7-19(8-14-22)25-26(20-9-15-23(16-10-20)31-5-2)29-27(28-25)21-11-17-24(18-12-21)32-6-3/h7-18,25-26H,4-6H2,1-3H3,(H,28,29)/t25-,26+
InChIKeyOTXVMDYWSQMHKU-WMPKNSHKSA-N
XLogP5.72
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2,4,5-tris(4-ethoxyphenyl)-4,5-dihydro-1H-imidazole?
The IUPAC name of (4R,5S)-2,4,5-tris(4-ethoxyphenyl)-4,5-dihydro-1H-imidazole (CID 155541189) is (4R,5S)-2,4,5-tris(4-ethoxyphenyl)-4,5-dihydro-1H-imidazole.
What is the SMILES notation for (4R,5S)-2,4,5-tris(4-ethoxyphenyl)-4,5-dihydro-1H-imidazole?
The canonical SMILES for (4R,5S)-2,4,5-tris(4-ethoxyphenyl)-4,5-dihydro-1H-imidazole is CCOc1ccc(C2=N[C@H](c3ccc(OCC)cc3)[C@H](c3ccc(OCC)cc3)N2)cc1.
What is the InChIKey of (4R,5S)-2,4,5-tris(4-ethoxyphenyl)-4,5-dihydro-1H-imidazole?
The InChIKey is OTXVMDYWSQMHKU-WMPKNSHKSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-4-30-22-13-7-19(8-14-22)25-26(20-9-15-23(16-10-20)31-5-2)29-27(28-25)21-11-17-24(18-12-21)32-6-3/h7-18,25-26H,4-6H2,1-3H3,(H,28,29)/t25-,26+.
What are the key properties of (4R,5S)-2,4,5-tris(4-ethoxyphenyl)-4,5-dihydro-1H-imidazole?
(4R,5S)-2,4,5-tris(4-ethoxyphenyl)-4,5-dihydro-1H-imidazole has a molecular weight of 430.55 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2,4,5-tris(4-ethoxyphenyl)-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 155541189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).