2-[4-[5-(2,6-ditert-butyl-4-pyridinyl)hexan-3-yl]phenyl]propanedioyl dichloride

C28H37Cl2NO2 — CID 59127867

IUPAC2-[4-[5-(2,6-ditert-butyl-4-pyridinyl)hexan-3-yl]phenyl]propanedioyl dichloride
SMILESCCC(CC(C)c1cc(C(C)(C)C)nc(C(C)(C)C)c1)c1ccc(C(C(=O)Cl)C(=O)Cl)cc1
InChIInChI=1S/C28H37Cl2NO2/c1-9-18(19-10-12-20(13-11-19)24(25(29)32)26(30)33)14-17(2)21-15-22(27(3,4)5)31-23(16-21)28(6,7)8/h10-13,15-18,24H,9,14H2,1-8H3
InChIKeyVWMXTMMUQMZGBL-UHFFFAOYSA-N
MW490.52 g/mol
LogP7.98
Rot. Bonds8

About 2-[4-[5-(2,6-ditert-butyl-4-pyridinyl)hexan-3-yl]phenyl]propanedioyl dichloride

2-[4-[5-(2,6-ditert-butyl-4-pyridinyl)hexan-3-yl]phenyl]propanedioyl dichloride (PubChem CID 59127867) has the molecular formula C28H37Cl2NO2 and a molecular weight of 490.52 g/mol. Its IUPAC name is 2-[4-[5-(2,6-ditert-butyl-4-pyridinyl)hexan-3-yl]phenyl]propanedioyl dichloride.

Molecular Properties

Compound Name2-[4-[5-(2,6-ditert-butyl-4-pyridinyl)hexan-3-yl]phenyl]propanedioyl dichloride
PubChem CID59127867
Molecular FormulaC28H37Cl2NO2
Molecular Weight490.52 g/mol
Exact Mass489.22
IUPAC Name2-[4-[5-(2,6-ditert-butyl-4-pyridinyl)hexan-3-yl]phenyl]propanedioyl dichloride
SMILESCCC(CC(C)c1cc(C(C)(C)C)nc(C(C)(C)C)c1)c1ccc(C(C(=O)Cl)C(=O)Cl)cc1
InChIInChI=1S/C28H37Cl2NO2/c1-9-18(19-10-12-20(13-11-19)24(25(29)32)26(30)33)14-17(2)21-15-22(27(3,4)5)31-23(16-21)28(6,7)8/h10-13,15-18,24H,9,14H2,1-8H3
InChIKeyVWMXTMMUQMZGBL-UHFFFAOYSA-N
XLogP7.98
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(2,6-ditert-butyl-4-pyridinyl)hexan-3-yl]phenyl]propanedioyl dichloride?
The IUPAC name of 2-[4-[5-(2,6-ditert-butyl-4-pyridinyl)hexan-3-yl]phenyl]propanedioyl dichloride (CID 59127867) is 2-[4-[5-(2,6-ditert-butyl-4-pyridinyl)hexan-3-yl]phenyl]propanedioyl dichloride.
What is the SMILES notation for 2-[4-[5-(2,6-ditert-butyl-4-pyridinyl)hexan-3-yl]phenyl]propanedioyl dichloride?
The canonical SMILES for 2-[4-[5-(2,6-ditert-butyl-4-pyridinyl)hexan-3-yl]phenyl]propanedioyl dichloride is CCC(CC(C)c1cc(C(C)(C)C)nc(C(C)(C)C)c1)c1ccc(C(C(=O)Cl)C(=O)Cl)cc1.
What is the InChIKey of 2-[4-[5-(2,6-ditert-butyl-4-pyridinyl)hexan-3-yl]phenyl]propanedioyl dichloride?
The InChIKey is VWMXTMMUQMZGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37Cl2NO2/c1-9-18(19-10-12-20(13-11-19)24(25(29)32)26(30)33)14-17(2)21-15-22(27(3,4)5)31-23(16-21)28(6,7)8/h10-13,15-18,24H,9,14H2,1-8H3.
What are the key properties of 2-[4-[5-(2,6-ditert-butyl-4-pyridinyl)hexan-3-yl]phenyl]propanedioyl dichloride?
2-[4-[5-(2,6-ditert-butyl-4-pyridinyl)hexan-3-yl]phenyl]propanedioyl dichloride has a molecular weight of 490.52 g/mol, XLogP of 7.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(2,6-ditert-butyl-4-pyridinyl)hexan-3-yl]phenyl]propanedioyl dichloride is sourced from PubChem (CID 59127867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).