4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl N-propan-2-yloxyethanimidate

C18H23Cl4NO4 — CID 173216345

About 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl N-propan-2-yloxyethanimidate

4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl N-propan-2-yloxyethanimidate (PubChem CID 173216345) has the molecular formula C18H23Cl4NO4 and a molecular weight of 459.20 g/mol. Its IUPAC name is 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl N-propan-2-yloxyethanimidate.

Molecular Properties

• Compound Name: 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl N-propan-2-yloxyethanimidate
• PubChem CID: 173216345
• Molecular Formula: C18H23Cl4NO4
• Molecular Weight: 459.20 g/mol
• Exact Mass: 457.04
• IUPAC Name: 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl N-propan-2-yloxyethanimidate
• SMILES: CC(=NOC(C)C)OCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
• InChI: InChI=1S/C18H23Cl4NO4/c1-12(2)27-23-13(3)24-7-4-5-8-26-18-15(19)10-14(11-16(18)20)25-9-6-17(21)22/h6,10-12H,4-5,7-9H2,1-3H3
• InChIKey: XADHYIHKNCPRQP-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 49.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.20
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl N-propan-2-yloxyethanimidate?

The IUPAC name of 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl N-propan-2-yloxyethanimidate (CID 173216345) is 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl N-propan-2-yloxyethanimidate.

What is the SMILES notation for 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl N-propan-2-yloxyethanimidate?

The canonical SMILES for 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl N-propan-2-yloxyethanimidate is CC(=NOC(C)C)OCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl.

What is the InChIKey of 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl N-propan-2-yloxyethanimidate?

The InChIKey is XADHYIHKNCPRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl4NO4/c1-12(2)27-23-13(3)24-7-4-5-8-26-18-15(19)10-14(11-16(18)20)25-9-6-17(21)22/h6,10-12H,4-5,7-9H2,1-3H3.

What are the key properties of 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl N-propan-2-yloxyethanimidate?

4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl N-propan-2-yloxyethanimidate has a molecular weight of 459.20 g/mol, XLogP of 6.63, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl N-propan-2-yloxyethanimidate is sourced from PubChem (CID 173216345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).