3-[2-chloro-4-[(E)-3-chlorobut-2-enoxy]-6-methylphenoxy]propan-1-ol;methane;1,1,1-trichlorobutane

C19H29Cl5O3 — CID 142965261

About 3-[2-chloro-4-[(E)-3-chlorobut-2-enoxy]-6-methylphenoxy]propan-1-ol;methane;1,1,1-trichlorobutane

3-[2-chloro-4-[(E)-3-chlorobut-2-enoxy]-6-methylphenoxy]propan-1-ol;methane;1,1,1-trichlorobutane (PubChem CID 142965261) has the molecular formula C19H29Cl5O3 and a molecular weight of 482.70 g/mol. Its IUPAC name is 3-[2-chloro-4-[(E)-3-chlorobut-2-enoxy]-6-methylphenoxy]propan-1-ol;methane;1,1,1-trichlorobutane.

Molecular Properties

• Compound Name: 3-[2-chloro-4-[(E)-3-chlorobut-2-enoxy]-6-methylphenoxy]propan-1-ol;methane;1,1,1-trichlorobutane
• PubChem CID: 142965261
• Molecular Formula: C19H29Cl5O3
• Molecular Weight: 482.70 g/mol
• Exact Mass: 480.06
• IUPAC Name: 3-[2-chloro-4-[(E)-3-chlorobut-2-enoxy]-6-methylphenoxy]propan-1-ol;methane;1,1,1-trichlorobutane
• SMILES: C.C/C(Cl)=C\COc1cc(C)c(OCCCO)c(Cl)c1.CCCC(Cl)(Cl)Cl
• InChI: InChI=1S/C14H18Cl2O3.C4H7Cl3.CH4/c1-10-8-12(18-7-4-11(2)15)9-13(16)14(10)19-6-3-5-17;1-2-3-4(5,6)7;/h4,8-9,17H,3,5-7H2,1-2H3;2-3H2,1H3;1H4/b11-4+
• InChIKey: ACZLJGNTDZCQIO-QKBHCULISA-N
• XLogP: 7.72
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.70
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[(E)-3-chlorobut-2-enoxy]-6-methylphenoxy]propan-1-ol;methane;1,1,1-trichlorobutane?

The IUPAC name of 3-[2-chloro-4-[(E)-3-chlorobut-2-enoxy]-6-methylphenoxy]propan-1-ol;methane;1,1,1-trichlorobutane (CID 142965261) is 3-[2-chloro-4-[(E)-3-chlorobut-2-enoxy]-6-methylphenoxy]propan-1-ol;methane;1,1,1-trichlorobutane.

What is the SMILES notation for 3-[2-chloro-4-[(E)-3-chlorobut-2-enoxy]-6-methylphenoxy]propan-1-ol;methane;1,1,1-trichlorobutane?

The canonical SMILES for 3-[2-chloro-4-[(E)-3-chlorobut-2-enoxy]-6-methylphenoxy]propan-1-ol;methane;1,1,1-trichlorobutane is C.C/C(Cl)=C\COc1cc(C)c(OCCCO)c(Cl)c1.CCCC(Cl)(Cl)Cl.

What is the InChIKey of 3-[2-chloro-4-[(E)-3-chlorobut-2-enoxy]-6-methylphenoxy]propan-1-ol;methane;1,1,1-trichlorobutane?

The InChIKey is ACZLJGNTDZCQIO-QKBHCULISA-N. The full InChI is InChI=1S/C14H18Cl2O3.C4H7Cl3.CH4/c1-10-8-12(18-7-4-11(2)15)9-13(16)14(10)19-6-3-5-17;1-2-3-4(5,6)7;/h4,8-9,17H,3,5-7H2,1-2H3;2-3H2,1H3;1H4/b11-4+;;.

What are the key properties of 3-[2-chloro-4-[(E)-3-chlorobut-2-enoxy]-6-methylphenoxy]propan-1-ol;methane;1,1,1-trichlorobutane?

3-[2-chloro-4-[(E)-3-chlorobut-2-enoxy]-6-methylphenoxy]propan-1-ol;methane;1,1,1-trichlorobutane has a molecular weight of 482.70 g/mol, XLogP of 7.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-[(E)-3-chlorobut-2-enoxy]-6-methylphenoxy]propan-1-ol;methane;1,1,1-trichlorobutane is sourced from PubChem (CID 142965261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).