2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)hexanamide

C29H41Cl2NO3 — CID 3021336

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)hexanamide
SMILESCCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cc(Cl)c(C)c(Cl)c1O
InChIInChI=1S/C29H41Cl2NO3/c1-9-12-13-24(27(34)32-22-17-21(30)18(4)25(31)26(22)33)35-23-15-14-19(28(5,6)10-2)16-20(23)29(7,8)11-3/h14-17,24,33H,9-13H2,1-8H3,(H,32,34)
InChIKeyVXHIWXYHLJWULK-UHFFFAOYSA-N
MW522.56 g/mol
LogP8.96
Rot. Bonds11

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)hexanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)hexanamide (PubChem CID 3021336) has the molecular formula C29H41Cl2NO3 and a molecular weight of 522.56 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)hexanamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)hexanamide
PubChem CID3021336
Molecular FormulaC29H41Cl2NO3
Molecular Weight522.56 g/mol
Exact Mass521.25
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)hexanamide
SMILESCCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cc(Cl)c(C)c(Cl)c1O
InChIInChI=1S/C29H41Cl2NO3/c1-9-12-13-24(27(34)32-22-17-21(30)18(4)25(31)26(22)33)35-23-15-14-19(28(5,6)10-2)16-20(23)29(7,8)11-3/h14-17,24,33H,9-13H2,1-8H3,(H,32,34)
InChIKeyVXHIWXYHLJWULK-UHFFFAOYSA-N
XLogP8.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.56
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)hexanamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)hexanamide (CID 3021336) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)hexanamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)hexanamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)hexanamide is CCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cc(Cl)c(C)c(Cl)c1O.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)hexanamide?
The InChIKey is VXHIWXYHLJWULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41Cl2NO3/c1-9-12-13-24(27(34)32-22-17-21(30)18(4)25(31)26(22)33)35-23-15-14-19(28(5,6)10-2)16-20(23)29(7,8)11-3/h14-17,24,33H,9-13H2,1-8H3,(H,32,34).
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)hexanamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)hexanamide has a molecular weight of 522.56 g/mol, XLogP of 8.96, 11 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-(3,5-dichloro-2-hydroxy-4-methylphenyl)hexanamide is sourced from PubChem (CID 3021336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).