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

C18H20Cl7NO4 — CID 57108629

IUPAC1-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-N-(2,2,2-trichloroethoxy)prop-1-en-2-amine
SMILESCC(=COCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)NOCC(Cl)(Cl)Cl
InChIInChI=1S/C18H20Cl7NO4/c1-12(26-30-11-18(23,24)25)10-27-5-2-3-6-29-17-14(19)8-13(9-15(17)20)28-7-4-16(21)22/h4,8-10,26H,2-3,5-7,11H2,1H3
InChIKeyNORQKXBLTSPWDH-UHFFFAOYSA-N
MW562.53 g/mol
LogP7.62
Rot. Bonds13

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

1-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-N-(2,2,2-trichloroethoxy)prop-1-en-2-amine (PubChem CID 57108629) has the molecular formula C18H20Cl7NO4 and a molecular weight of 562.53 g/mol. Its IUPAC name is 1-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-N-(2,2,2-trichloroethoxy)prop-1-en-2-amine.

Molecular Properties

Compound Name1-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-N-(2,2,2-trichloroethoxy)prop-1-en-2-amine
PubChem CID57108629
Molecular FormulaC18H20Cl7NO4
Molecular Weight562.53 g/mol
Exact Mass558.92
IUPAC Name1-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-N-(2,2,2-trichloroethoxy)prop-1-en-2-amine
SMILESCC(=COCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)NOCC(Cl)(Cl)Cl
InChIInChI=1S/C18H20Cl7NO4/c1-12(26-30-11-18(23,24)25)10-27-5-2-3-6-29-17-14(19)8-13(9-15(17)20)28-7-4-16(21)22/h4,8-10,26H,2-3,5-7,11H2,1H3
InChIKeyNORQKXBLTSPWDH-UHFFFAOYSA-N
XLogP7.62
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.53
LogP ≤ 57.62
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': 'alkyl_halide', '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-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-N-(2,2,2-trichloroethoxy)prop-1-en-2-amine?
The IUPAC name of 1-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-N-(2,2,2-trichloroethoxy)prop-1-en-2-amine (CID 57108629) is 1-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-N-(2,2,2-trichloroethoxy)prop-1-en-2-amine.
What is the SMILES notation for 1-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-N-(2,2,2-trichloroethoxy)prop-1-en-2-amine?
The canonical SMILES for 1-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-N-(2,2,2-trichloroethoxy)prop-1-en-2-amine is CC(=COCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)NOCC(Cl)(Cl)Cl.
What is the InChIKey of 1-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-N-(2,2,2-trichloroethoxy)prop-1-en-2-amine?
The InChIKey is NORQKXBLTSPWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl7NO4/c1-12(26-30-11-18(23,24)25)10-27-5-2-3-6-29-17-14(19)8-13(9-15(17)20)28-7-4-16(21)22/h4,8-10,26H,2-3,5-7,11H2,1H3.
What are the key properties of 1-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-N-(2,2,2-trichloroethoxy)prop-1-en-2-amine?
1-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-N-(2,2,2-trichloroethoxy)prop-1-en-2-amine has a molecular weight of 562.53 g/mol, XLogP of 7.62, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-N-(2,2,2-trichloroethoxy)prop-1-en-2-amine is sourced from PubChem (CID 57108629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).