(4S,5R)-2-(5-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazole

C27H28Cl2N2O — CID 70331151

IUPAC(4S,5R)-2-(5-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazole
SMILESCCOc1ccc(C(C)(C)C)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1
InChIInChI=1S/C27H28Cl2N2O/c1-5-32-23-15-10-19(27(2,3)4)16-22(23)26-30-24(17-6-11-20(28)12-7-17)25(31-26)18-8-13-21(29)14-9-18/h6-16,24-25H,5H2,1-4H3,(H,30,31)/t24-,25+
InChIKeyGZYXFUVAXNKSQL-PLQXJYEYSA-N
MW467.44 g/mol
LogP7.52
Rot. Bonds5

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

(4S,5R)-2-(5-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazole (PubChem CID 70331151) has the molecular formula C27H28Cl2N2O and a molecular weight of 467.44 g/mol. Its IUPAC name is (4S,5R)-2-(5-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name(4S,5R)-2-(5-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazole
PubChem CID70331151
Molecular FormulaC27H28Cl2N2O
Molecular Weight467.44 g/mol
Exact Mass466.16
IUPAC Name(4S,5R)-2-(5-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazole
SMILESCCOc1ccc(C(C)(C)C)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1
InChIInChI=1S/C27H28Cl2N2O/c1-5-32-23-15-10-19(27(2,3)4)16-22(23)26-30-24(17-6-11-20(28)12-7-17)25(31-26)18-8-13-21(29)14-9-18/h6-16,24-25H,5H2,1-4H3,(H,30,31)/t24-,25+
InChIKeyGZYXFUVAXNKSQL-PLQXJYEYSA-N
XLogP7.52
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.44
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-(5-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazole?
The IUPAC name of (4S,5R)-2-(5-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazole (CID 70331151) is (4S,5R)-2-(5-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazole.
What is the SMILES notation for (4S,5R)-2-(5-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazole?
The canonical SMILES for (4S,5R)-2-(5-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazole is CCOc1ccc(C(C)(C)C)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1.
What is the InChIKey of (4S,5R)-2-(5-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazole?
The InChIKey is GZYXFUVAXNKSQL-PLQXJYEYSA-N. The full InChI is InChI=1S/C27H28Cl2N2O/c1-5-32-23-15-10-19(27(2,3)4)16-22(23)26-30-24(17-6-11-20(28)12-7-17)25(31-26)18-8-13-21(29)14-9-18/h6-16,24-25H,5H2,1-4H3,(H,30,31)/t24-,25+.
What are the key properties of (4S,5R)-2-(5-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazole?
(4S,5R)-2-(5-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazole has a molecular weight of 467.44 g/mol, XLogP of 7.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-(5-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 70331151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).