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

C15H17Cl4NO4 — CID 19356488

IUPACmethyl N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]carbamate
SMILESCOC(=O)NCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C15H17Cl4NO4/c1-22-15(21)20-5-2-3-6-24-14-11(16)8-10(9-12(14)17)23-7-4-13(18)19/h4,8-9H,2-3,5-7H2,1H3,(H,20,21)
InChIKeyWUBXTNSKLIIHQX-UHFFFAOYSA-N
MW417.12 g/mol
LogP5.21
Rot. Bonds9

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

methyl N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]carbamate (PubChem CID 19356488) has the molecular formula C15H17Cl4NO4 and a molecular weight of 417.12 g/mol. Its IUPAC name is methyl N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]carbamate
PubChem CID19356488
Molecular FormulaC15H17Cl4NO4
Molecular Weight417.12 g/mol
Exact Mass414.99
IUPAC Namemethyl N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]carbamate
SMILESCOC(=O)NCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C15H17Cl4NO4/c1-22-15(21)20-5-2-3-6-24-14-11(16)8-10(9-12(14)17)23-7-4-13(18)19/h4,8-9H,2-3,5-7H2,1H3,(H,20,21)
InChIKeyWUBXTNSKLIIHQX-UHFFFAOYSA-N
XLogP5.21
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.12
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]carbamate?
The IUPAC name of methyl N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]carbamate (CID 19356488) is methyl N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]carbamate.
What is the SMILES notation for methyl N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]carbamate?
The canonical SMILES for methyl N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]carbamate is COC(=O)NCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl.
What is the InChIKey of methyl N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]carbamate?
The InChIKey is WUBXTNSKLIIHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl4NO4/c1-22-15(21)20-5-2-3-6-24-14-11(16)8-10(9-12(14)17)23-7-4-13(18)19/h4,8-9H,2-3,5-7H2,1H3,(H,20,21).
What are the key properties of methyl N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]carbamate?
methyl N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]carbamate has a molecular weight of 417.12 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]carbamate is sourced from PubChem (CID 19356488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).