5-(3,3-dichloroprop-2-enoxy)-1-ethyl-3-methyl-2-[3-(4-propan-2-yloxyphenoxy)propoxy]benzene

C24H30Cl2O4 — CID 54334613

About 5-(3,3-dichloroprop-2-enoxy)-1-ethyl-3-methyl-2-[3-(4-propan-2-yloxyphenoxy)propoxy]benzene

5-(3,3-dichloroprop-2-enoxy)-1-ethyl-3-methyl-2-[3-(4-propan-2-yloxyphenoxy)propoxy]benzene (PubChem CID 54334613) has the molecular formula C24H30Cl2O4 and a molecular weight of 453.41 g/mol. Its IUPAC name is 5-(3,3-dichloroprop-2-enoxy)-1-ethyl-3-methyl-2-[3-(4-propan-2-yloxyphenoxy)propoxy]benzene.

Molecular Properties

• Compound Name: 5-(3,3-dichloroprop-2-enoxy)-1-ethyl-3-methyl-2-[3-(4-propan-2-yloxyphenoxy)propoxy]benzene
• PubChem CID: 54334613
• Molecular Formula: C24H30Cl2O4
• Molecular Weight: 453.41 g/mol
• Exact Mass: 452.15
• IUPAC Name: 5-(3,3-dichloroprop-2-enoxy)-1-ethyl-3-methyl-2-[3-(4-propan-2-yloxyphenoxy)propoxy]benzene
• SMILES: CCc1cc(OCC=C(Cl)Cl)cc(C)c1OCCCOc1ccc(OC(C)C)cc1
• InChI: InChI=1S/C24H30Cl2O4/c1-5-19-16-22(28-14-11-23(25)26)15-18(4)24(19)29-13-6-12-27-20-7-9-21(10-8-20)30-17(2)3/h7-11,15-17H,5-6,12-14H2,1-4H3
• InChIKey: TUOJMAZUTYESLN-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.41
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dichloroprop-2-enoxy)-1-ethyl-3-methyl-2-[3-(4-propan-2-yloxyphenoxy)propoxy]benzene?

The IUPAC name of 5-(3,3-dichloroprop-2-enoxy)-1-ethyl-3-methyl-2-[3-(4-propan-2-yloxyphenoxy)propoxy]benzene (CID 54334613) is 5-(3,3-dichloroprop-2-enoxy)-1-ethyl-3-methyl-2-[3-(4-propan-2-yloxyphenoxy)propoxy]benzene.

What is the SMILES notation for 5-(3,3-dichloroprop-2-enoxy)-1-ethyl-3-methyl-2-[3-(4-propan-2-yloxyphenoxy)propoxy]benzene?

The canonical SMILES for 5-(3,3-dichloroprop-2-enoxy)-1-ethyl-3-methyl-2-[3-(4-propan-2-yloxyphenoxy)propoxy]benzene is CCc1cc(OCC=C(Cl)Cl)cc(C)c1OCCCOc1ccc(OC(C)C)cc1.

What is the InChIKey of 5-(3,3-dichloroprop-2-enoxy)-1-ethyl-3-methyl-2-[3-(4-propan-2-yloxyphenoxy)propoxy]benzene?

The InChIKey is TUOJMAZUTYESLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2O4/c1-5-19-16-22(28-14-11-23(25)26)15-18(4)24(19)29-13-6-12-27-20-7-9-21(10-8-20)30-17(2)3/h7-11,15-17H,5-6,12-14H2,1-4H3.

What are the key properties of 5-(3,3-dichloroprop-2-enoxy)-1-ethyl-3-methyl-2-[3-(4-propan-2-yloxyphenoxy)propoxy]benzene?

5-(3,3-dichloroprop-2-enoxy)-1-ethyl-3-methyl-2-[3-(4-propan-2-yloxyphenoxy)propoxy]benzene has a molecular weight of 453.41 g/mol, XLogP of 6.89, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-dichloroprop-2-enoxy)-1-ethyl-3-methyl-2-[3-(4-propan-2-yloxyphenoxy)propoxy]benzene is sourced from PubChem (CID 54334613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).