2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(5-chloro-2-phenyl-1H-imidazol-4-yl)phenyl]hexanamide

C37H46ClN3O2 — CID 14670498

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(5-chloro-2-phenyl-1H-imidazol-4-yl)phenyl]hexanamide
SMILESCCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccccc1-c1nc(-c2ccccc2)[nH]c1Cl
InChIInChI=1S/C37H46ClN3O2/c1-8-11-21-31(43-30-23-22-26(36(4,5)9-2)24-28(30)37(6,7)10-3)35(42)39-29-20-16-15-19-27(29)32-33(38)41-34(40-32)25-17-13-12-14-18-25/h12-20,22-24,31H,8-11,21H2,1-7H3,(H,39,42)(H,40,41)
InChIKeyKGWKENZQTXXFHY-UHFFFAOYSA-N
MW600.25 g/mol
LogP10.35
Rot. Bonds13

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(5-chloro-2-phenyl-1H-imidazol-4-yl)phenyl]hexanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(5-chloro-2-phenyl-1H-imidazol-4-yl)phenyl]hexanamide (PubChem CID 14670498) has the molecular formula C37H46ClN3O2 and a molecular weight of 600.25 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(5-chloro-2-phenyl-1H-imidazol-4-yl)phenyl]hexanamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(5-chloro-2-phenyl-1H-imidazol-4-yl)phenyl]hexanamide
PubChem CID14670498
Molecular FormulaC37H46ClN3O2
Molecular Weight600.25 g/mol
Exact Mass599.33
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(5-chloro-2-phenyl-1H-imidazol-4-yl)phenyl]hexanamide
SMILESCCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccccc1-c1nc(-c2ccccc2)[nH]c1Cl
InChIInChI=1S/C37H46ClN3O2/c1-8-11-21-31(43-30-23-22-26(36(4,5)9-2)24-28(30)37(6,7)10-3)35(42)39-29-20-16-15-19-27(29)32-33(38)41-34(40-32)25-17-13-12-14-18-25/h12-20,22-24,31H,8-11,21H2,1-7H3,(H,39,42)(H,40,41)
InChIKeyKGWKENZQTXXFHY-UHFFFAOYSA-N
XLogP10.35
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.25
LogP ≤ 510.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(5-chloro-2-phenyl-1H-imidazol-4-yl)phenyl]hexanamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(5-chloro-2-phenyl-1H-imidazol-4-yl)phenyl]hexanamide (CID 14670498) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(5-chloro-2-phenyl-1H-imidazol-4-yl)phenyl]hexanamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(5-chloro-2-phenyl-1H-imidazol-4-yl)phenyl]hexanamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(5-chloro-2-phenyl-1H-imidazol-4-yl)phenyl]hexanamide is CCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccccc1-c1nc(-c2ccccc2)[nH]c1Cl.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(5-chloro-2-phenyl-1H-imidazol-4-yl)phenyl]hexanamide?
The InChIKey is KGWKENZQTXXFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46ClN3O2/c1-8-11-21-31(43-30-23-22-26(36(4,5)9-2)24-28(30)37(6,7)10-3)35(42)39-29-20-16-15-19-27(29)32-33(38)41-34(40-32)25-17-13-12-14-18-25/h12-20,22-24,31H,8-11,21H2,1-7H3,(H,39,42)(H,40,41).
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(5-chloro-2-phenyl-1H-imidazol-4-yl)phenyl]hexanamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(5-chloro-2-phenyl-1H-imidazol-4-yl)phenyl]hexanamide has a molecular weight of 600.25 g/mol, XLogP of 10.35, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(5-chloro-2-phenyl-1H-imidazol-4-yl)phenyl]hexanamide is sourced from PubChem (CID 14670498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).