1-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[(2-methylpropan-2-yl)oxy]prop-1-en-2-amine

C24H37Cl2NO4 — CID 57280385

IUPAC1-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[(2-methylpropan-2-yl)oxy]prop-1-en-2-amine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCCOC=C(C)NOC(C)(C)C
InChIInChI=1S/C24H37Cl2NO4/c1-7-19-15-21(29-14-11-22(25)26)16-20(8-2)23(19)30-13-10-9-12-28-17-18(3)27-31-24(4,5)6/h11,15-17,27H,7-10,12-14H2,1-6H3
InChIKeyNFEAYYCEBYZHGG-UHFFFAOYSA-N
MW474.47 g/mol
LogP6.87
Rot. Bonds14

About 1-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[(2-methylpropan-2-yl)oxy]prop-1-en-2-amine

1-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[(2-methylpropan-2-yl)oxy]prop-1-en-2-amine (PubChem CID 57280385) has the molecular formula C24H37Cl2NO4 and a molecular weight of 474.47 g/mol. Its IUPAC name is 1-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[(2-methylpropan-2-yl)oxy]prop-1-en-2-amine.

Molecular Properties

Compound Name1-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[(2-methylpropan-2-yl)oxy]prop-1-en-2-amine
PubChem CID57280385
Molecular FormulaC24H37Cl2NO4
Molecular Weight474.47 g/mol
Exact Mass473.21
IUPAC Name1-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[(2-methylpropan-2-yl)oxy]prop-1-en-2-amine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCCOC=C(C)NOC(C)(C)C
InChIInChI=1S/C24H37Cl2NO4/c1-7-19-15-21(29-14-11-22(25)26)16-20(8-2)23(19)30-13-10-9-12-28-17-18(3)27-31-24(4,5)6/h11,15-17,27H,7-10,12-14H2,1-6H3
InChIKeyNFEAYYCEBYZHGG-UHFFFAOYSA-N
XLogP6.87
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.47
LogP ≤ 56.87
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-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[(2-methylpropan-2-yl)oxy]prop-1-en-2-amine?
The IUPAC name of 1-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[(2-methylpropan-2-yl)oxy]prop-1-en-2-amine (CID 57280385) is 1-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[(2-methylpropan-2-yl)oxy]prop-1-en-2-amine.
What is the SMILES notation for 1-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[(2-methylpropan-2-yl)oxy]prop-1-en-2-amine?
The canonical SMILES for 1-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[(2-methylpropan-2-yl)oxy]prop-1-en-2-amine is CCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCCOC=C(C)NOC(C)(C)C.
What is the InChIKey of 1-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[(2-methylpropan-2-yl)oxy]prop-1-en-2-amine?
The InChIKey is NFEAYYCEBYZHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37Cl2NO4/c1-7-19-15-21(29-14-11-22(25)26)16-20(8-2)23(19)30-13-10-9-12-28-17-18(3)27-31-24(4,5)6/h11,15-17,27H,7-10,12-14H2,1-6H3.
What are the key properties of 1-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[(2-methylpropan-2-yl)oxy]prop-1-en-2-amine?
1-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[(2-methylpropan-2-yl)oxy]prop-1-en-2-amine has a molecular weight of 474.47 g/mol, XLogP of 6.87, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[(2-methylpropan-2-yl)oxy]prop-1-en-2-amine is sourced from PubChem (CID 57280385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).