(4R,5S)-2,4,5-tris(4-ethoxy-3-methoxyphenyl)-4,5-dihydro-1H-imidazole

C30H36N2O6 — CID 155536986

IUPAC(4R,5S)-2,4,5-tris(4-ethoxy-3-methoxyphenyl)-4,5-dihydro-1H-imidazole
SMILESCCOc1ccc(C2=N[C@H](c3ccc(OCC)c(OC)c3)[C@H](c3ccc(OCC)c(OC)c3)N2)cc1OC
InChIInChI=1S/C30H36N2O6/c1-7-36-22-13-10-19(16-25(22)33-4)28-29(20-11-14-23(37-8-2)26(17-20)34-5)32-30(31-28)21-12-15-24(38-9-3)27(18-21)35-6/h10-18,28-29H,7-9H2,1-6H3,(H,31,32)/t28-,29+
InChIKeyMGCAFQCJTQURDJ-ISILISOKSA-N
MW520.63 g/mol
LogP5.74
Rot. Bonds12

About (4R,5S)-2,4,5-tris(4-ethoxy-3-methoxyphenyl)-4,5-dihydro-1H-imidazole

(4R,5S)-2,4,5-tris(4-ethoxy-3-methoxyphenyl)-4,5-dihydro-1H-imidazole (PubChem CID 155536986) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is (4R,5S)-2,4,5-tris(4-ethoxy-3-methoxyphenyl)-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name(4R,5S)-2,4,5-tris(4-ethoxy-3-methoxyphenyl)-4,5-dihydro-1H-imidazole
PubChem CID155536986
Molecular FormulaC30H36N2O6
Molecular Weight520.63 g/mol
Exact Mass520.26
IUPAC Name(4R,5S)-2,4,5-tris(4-ethoxy-3-methoxyphenyl)-4,5-dihydro-1H-imidazole
SMILESCCOc1ccc(C2=N[C@H](c3ccc(OCC)c(OC)c3)[C@H](c3ccc(OCC)c(OC)c3)N2)cc1OC
InChIInChI=1S/C30H36N2O6/c1-7-36-22-13-10-19(16-25(22)33-4)28-29(20-11-14-23(37-8-2)26(17-20)34-5)32-30(31-28)21-12-15-24(38-9-3)27(18-21)35-6/h10-18,28-29H,7-9H2,1-6H3,(H,31,32)/t28-,29+
InChIKeyMGCAFQCJTQURDJ-ISILISOKSA-N
XLogP5.74
TPSA79.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2,4,5-tris(4-ethoxy-3-methoxyphenyl)-4,5-dihydro-1H-imidazole?
The IUPAC name of (4R,5S)-2,4,5-tris(4-ethoxy-3-methoxyphenyl)-4,5-dihydro-1H-imidazole (CID 155536986) is (4R,5S)-2,4,5-tris(4-ethoxy-3-methoxyphenyl)-4,5-dihydro-1H-imidazole.
What is the SMILES notation for (4R,5S)-2,4,5-tris(4-ethoxy-3-methoxyphenyl)-4,5-dihydro-1H-imidazole?
The canonical SMILES for (4R,5S)-2,4,5-tris(4-ethoxy-3-methoxyphenyl)-4,5-dihydro-1H-imidazole is CCOc1ccc(C2=N[C@H](c3ccc(OCC)c(OC)c3)[C@H](c3ccc(OCC)c(OC)c3)N2)cc1OC.
What is the InChIKey of (4R,5S)-2,4,5-tris(4-ethoxy-3-methoxyphenyl)-4,5-dihydro-1H-imidazole?
The InChIKey is MGCAFQCJTQURDJ-ISILISOKSA-N. The full InChI is InChI=1S/C30H36N2O6/c1-7-36-22-13-10-19(16-25(22)33-4)28-29(20-11-14-23(37-8-2)26(17-20)34-5)32-30(31-28)21-12-15-24(38-9-3)27(18-21)35-6/h10-18,28-29H,7-9H2,1-6H3,(H,31,32)/t28-,29+.
What are the key properties of (4R,5S)-2,4,5-tris(4-ethoxy-3-methoxyphenyl)-4,5-dihydro-1H-imidazole?
(4R,5S)-2,4,5-tris(4-ethoxy-3-methoxyphenyl)-4,5-dihydro-1H-imidazole has a molecular weight of 520.63 g/mol, XLogP of 5.74, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2,4,5-tris(4-ethoxy-3-methoxyphenyl)-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 155536986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).