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

C18H23Cl4NO4 — CID 173216345

IUPAC4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl N-propan-2-yloxyethanimidate
SMILESCC(=NOC(C)C)OCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=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
InChIKeyXADHYIHKNCPRQP-UHFFFAOYSA-N
MW459.20 g/mol
LogP6.63
Rot. Bonds11

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 Name4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl N-propan-2-yloxyethanimidate
PubChem CID173216345
Molecular FormulaC18H23Cl4NO4
Molecular Weight459.20 g/mol
Exact Mass457.04
IUPAC Name4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl N-propan-2-yloxyethanimidate
SMILESCC(=NOC(C)C)OCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=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
InChIKeyXADHYIHKNCPRQP-UHFFFAOYSA-N
XLogP6.63
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.20
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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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).