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

C23H20Br2N2O — CID 91241481

IUPAC(4S,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxyphenyl)-4,5-dihydro-1H-imidazole
SMILESCCOc1ccccc1C1=N[C@@H](c2ccc(Br)cc2)[C@@H](c2ccc(Br)cc2)N1
InChIInChI=1S/C23H20Br2N2O/c1-2-28-20-6-4-3-5-19(20)23-26-21(15-7-11-17(24)12-8-15)22(27-23)16-9-13-18(25)14-10-16/h3-14,21-22H,2H2,1H3,(H,26,27)/t21-,22+
InChIKeyNJEFFLBIOKFTMG-SZPZYZBQSA-N
MW500.23 g/mol
LogP6.44
Rot. Bonds5

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

(4S,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxyphenyl)-4,5-dihydro-1H-imidazole (PubChem CID 91241481) has the molecular formula C23H20Br2N2O and a molecular weight of 500.23 g/mol. Its IUPAC name is (4S,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxyphenyl)-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name(4S,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxyphenyl)-4,5-dihydro-1H-imidazole
PubChem CID91241481
Molecular FormulaC23H20Br2N2O
Molecular Weight500.23 g/mol
Exact Mass497.99
IUPAC Name(4S,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxyphenyl)-4,5-dihydro-1H-imidazole
SMILESCCOc1ccccc1C1=N[C@@H](c2ccc(Br)cc2)[C@@H](c2ccc(Br)cc2)N1
InChIInChI=1S/C23H20Br2N2O/c1-2-28-20-6-4-3-5-19(20)23-26-21(15-7-11-17(24)12-8-15)22(27-23)16-9-13-18(25)14-10-16/h3-14,21-22H,2H2,1H3,(H,26,27)/t21-,22+
InChIKeyNJEFFLBIOKFTMG-SZPZYZBQSA-N
XLogP6.44
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.23
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxyphenyl)-4,5-dihydro-1H-imidazole?
The IUPAC name of (4S,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxyphenyl)-4,5-dihydro-1H-imidazole (CID 91241481) is (4S,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxyphenyl)-4,5-dihydro-1H-imidazole.
What is the SMILES notation for (4S,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxyphenyl)-4,5-dihydro-1H-imidazole?
The canonical SMILES for (4S,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxyphenyl)-4,5-dihydro-1H-imidazole is CCOc1ccccc1C1=N[C@@H](c2ccc(Br)cc2)[C@@H](c2ccc(Br)cc2)N1.
What is the InChIKey of (4S,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxyphenyl)-4,5-dihydro-1H-imidazole?
The InChIKey is NJEFFLBIOKFTMG-SZPZYZBQSA-N. The full InChI is InChI=1S/C23H20Br2N2O/c1-2-28-20-6-4-3-5-19(20)23-26-21(15-7-11-17(24)12-8-15)22(27-23)16-9-13-18(25)14-10-16/h3-14,21-22H,2H2,1H3,(H,26,27)/t21-,22+.
What are the key properties of (4S,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxyphenyl)-4,5-dihydro-1H-imidazole?
(4S,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxyphenyl)-4,5-dihydro-1H-imidazole has a molecular weight of 500.23 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxyphenyl)-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 91241481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).