N-(3,3-dichloroprop-2-enoxy)-5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pent-1-en-1-amine

C21H27Cl4NO3 — CID 57132606

IUPACN-(3,3-dichloroprop-2-enoxy)-5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pent-1-en-1-amine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCC=CNOCC=C(Cl)Cl
InChIInChI=1S/C21H27Cl4NO3/c1-3-16-14-18(27-12-8-19(22)23)15-17(4-2)21(16)28-11-7-5-6-10-26-29-13-9-20(24)25/h6,8-10,14-15,26H,3-5,7,11-13H2,1-2H3
InChIKeyVXJNFQHUGAHGIC-UHFFFAOYSA-N
MW483.26 g/mol
LogP7.02
Rot. Bonds14

About N-(3,3-dichloroprop-2-enoxy)-5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pent-1-en-1-amine

N-(3,3-dichloroprop-2-enoxy)-5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pent-1-en-1-amine (PubChem CID 57132606) has the molecular formula C21H27Cl4NO3 and a molecular weight of 483.26 g/mol. Its IUPAC name is N-(3,3-dichloroprop-2-enoxy)-5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pent-1-en-1-amine.

Molecular Properties

Compound NameN-(3,3-dichloroprop-2-enoxy)-5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pent-1-en-1-amine
PubChem CID57132606
Molecular FormulaC21H27Cl4NO3
Molecular Weight483.26 g/mol
Exact Mass481.07
IUPAC NameN-(3,3-dichloroprop-2-enoxy)-5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pent-1-en-1-amine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCC=CNOCC=C(Cl)Cl
InChIInChI=1S/C21H27Cl4NO3/c1-3-16-14-18(27-12-8-19(22)23)15-17(4-2)21(16)28-11-7-5-6-10-26-29-13-9-20(24)25/h6,8-10,14-15,26H,3-5,7,11-13H2,1-2H3
InChIKeyVXJNFQHUGAHGIC-UHFFFAOYSA-N
XLogP7.02
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.26
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N-(3,3-dichloroprop-2-enoxy)-5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pent-1-en-1-amine?
The IUPAC name of N-(3,3-dichloroprop-2-enoxy)-5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pent-1-en-1-amine (CID 57132606) is N-(3,3-dichloroprop-2-enoxy)-5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pent-1-en-1-amine.
What is the SMILES notation for N-(3,3-dichloroprop-2-enoxy)-5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pent-1-en-1-amine?
The canonical SMILES for N-(3,3-dichloroprop-2-enoxy)-5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pent-1-en-1-amine is CCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCC=CNOCC=C(Cl)Cl.
What is the InChIKey of N-(3,3-dichloroprop-2-enoxy)-5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pent-1-en-1-amine?
The InChIKey is VXJNFQHUGAHGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl4NO3/c1-3-16-14-18(27-12-8-19(22)23)15-17(4-2)21(16)28-11-7-5-6-10-26-29-13-9-20(24)25/h6,8-10,14-15,26H,3-5,7,11-13H2,1-2H3.
What are the key properties of N-(3,3-dichloroprop-2-enoxy)-5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pent-1-en-1-amine?
N-(3,3-dichloroprop-2-enoxy)-5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pent-1-en-1-amine has a molecular weight of 483.26 g/mol, XLogP of 7.02, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dichloroprop-2-enoxy)-5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pent-1-en-1-amine is sourced from PubChem (CID 57132606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).