N-(3,3-dichloroprop-2-enoxy)-1-[2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]prop-1-en-2-amine

C20H25Cl4NO4 — CID 57255270

IUPACN-(3,3-dichloroprop-2-enoxy)-1-[2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]prop-1-en-2-amine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(C)c1OCCOC=C(C)NOCC=C(Cl)Cl
InChIInChI=1S/C20H25Cl4NO4/c1-4-16-12-17(27-7-5-18(21)22)11-14(2)20(16)28-10-9-26-13-15(3)25-29-8-6-19(23)24/h5-6,11-13,25H,4,7-10H2,1-3H3
InChIKeyMQXKZKCLSZDUFS-UHFFFAOYSA-N
MW485.24 g/mol
LogP6.35
Rot. Bonds13

About N-(3,3-dichloroprop-2-enoxy)-1-[2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]prop-1-en-2-amine

N-(3,3-dichloroprop-2-enoxy)-1-[2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]prop-1-en-2-amine (PubChem CID 57255270) has the molecular formula C20H25Cl4NO4 and a molecular weight of 485.24 g/mol. Its IUPAC name is N-(3,3-dichloroprop-2-enoxy)-1-[2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]prop-1-en-2-amine.

Molecular Properties

Compound NameN-(3,3-dichloroprop-2-enoxy)-1-[2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]prop-1-en-2-amine
PubChem CID57255270
Molecular FormulaC20H25Cl4NO4
Molecular Weight485.24 g/mol
Exact Mass483.05
IUPAC NameN-(3,3-dichloroprop-2-enoxy)-1-[2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]prop-1-en-2-amine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(C)c1OCCOC=C(C)NOCC=C(Cl)Cl
InChIInChI=1S/C20H25Cl4NO4/c1-4-16-12-17(27-7-5-18(21)22)11-14(2)20(16)28-10-9-26-13-15(3)25-29-8-6-19(23)24/h5-6,11-13,25H,4,7-10H2,1-3H3
InChIKeyMQXKZKCLSZDUFS-UHFFFAOYSA-N
XLogP6.35
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.24
LogP ≤ 56.35
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 N-(3,3-dichloroprop-2-enoxy)-1-[2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]prop-1-en-2-amine?
The IUPAC name of N-(3,3-dichloroprop-2-enoxy)-1-[2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]prop-1-en-2-amine (CID 57255270) is N-(3,3-dichloroprop-2-enoxy)-1-[2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]prop-1-en-2-amine.
What is the SMILES notation for N-(3,3-dichloroprop-2-enoxy)-1-[2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]prop-1-en-2-amine?
The canonical SMILES for N-(3,3-dichloroprop-2-enoxy)-1-[2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]prop-1-en-2-amine is CCc1cc(OCC=C(Cl)Cl)cc(C)c1OCCOC=C(C)NOCC=C(Cl)Cl.
What is the InChIKey of N-(3,3-dichloroprop-2-enoxy)-1-[2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]prop-1-en-2-amine?
The InChIKey is MQXKZKCLSZDUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl4NO4/c1-4-16-12-17(27-7-5-18(21)22)11-14(2)20(16)28-10-9-26-13-15(3)25-29-8-6-19(23)24/h5-6,11-13,25H,4,7-10H2,1-3H3.
What are the key properties of N-(3,3-dichloroprop-2-enoxy)-1-[2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]prop-1-en-2-amine?
N-(3,3-dichloroprop-2-enoxy)-1-[2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]prop-1-en-2-amine has a molecular weight of 485.24 g/mol, XLogP of 6.35, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dichloroprop-2-enoxy)-1-[2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]prop-1-en-2-amine is sourced from PubChem (CID 57255270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).