1-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)prop-1-en-2-amine

C21H25Cl6NO4 — CID 57267836

IUPAC1-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)prop-1-en-2-amine
SMILESCC(=COCCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)NOCC=C(Cl)Cl
InChIInChI=1S/C21H25Cl6NO4/c1-15(28-32-11-7-20(26)27)14-29-8-4-2-3-5-9-31-21-17(22)12-16(13-18(21)23)30-10-6-19(24)25/h6-7,12-14,28H,2-5,8-11H2,1H3
InChIKeyUAHQWONRJIJRBJ-UHFFFAOYSA-N
MW568.15 g/mol
LogP8.35
Rot. Bonds16

About 1-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)prop-1-en-2-amine

1-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)prop-1-en-2-amine (PubChem CID 57267836) has the molecular formula C21H25Cl6NO4 and a molecular weight of 568.15 g/mol. Its IUPAC name is 1-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)prop-1-en-2-amine.

Molecular Properties

Compound Name1-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)prop-1-en-2-amine
PubChem CID57267836
Molecular FormulaC21H25Cl6NO4
Molecular Weight568.15 g/mol
Exact Mass564.99
IUPAC Name1-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)prop-1-en-2-amine
SMILESCC(=COCCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)NOCC=C(Cl)Cl
InChIInChI=1S/C21H25Cl6NO4/c1-15(28-32-11-7-20(26)27)14-29-8-4-2-3-5-9-31-21-17(22)12-16(13-18(21)23)30-10-6-19(24)25/h6-7,12-14,28H,2-5,8-11H2,1H3
InChIKeyUAHQWONRJIJRBJ-UHFFFAOYSA-N
XLogP8.35
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.15
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 1-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)prop-1-en-2-amine?
The IUPAC name of 1-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)prop-1-en-2-amine (CID 57267836) is 1-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)prop-1-en-2-amine.
What is the SMILES notation for 1-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)prop-1-en-2-amine?
The canonical SMILES for 1-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)prop-1-en-2-amine is CC(=COCCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)NOCC=C(Cl)Cl.
What is the InChIKey of 1-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)prop-1-en-2-amine?
The InChIKey is UAHQWONRJIJRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl6NO4/c1-15(28-32-11-7-20(26)27)14-29-8-4-2-3-5-9-31-21-17(22)12-16(13-18(21)23)30-10-6-19(24)25/h6-7,12-14,28H,2-5,8-11H2,1H3.
What are the key properties of 1-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)prop-1-en-2-amine?
1-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)prop-1-en-2-amine has a molecular weight of 568.15 g/mol, XLogP of 8.35, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)prop-1-en-2-amine is sourced from PubChem (CID 57267836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).