[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenyl] N-[(2-methylpropan-2-yl)oxy]ethanimidate

C19H27Cl2NO3 — CID 173216330

IUPAC[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenyl] N-[(2-methylpropan-2-yl)oxy]ethanimidate
SMILESCCc1cc(OCC=C(Cl)Cl)cc(CC)c1OC(C)=NOC(C)(C)C
InChIInChI=1S/C19H27Cl2NO3/c1-7-14-11-16(23-10-9-17(20)21)12-15(8-2)18(14)24-13(3)22-25-19(4,5)6/h9,11-12H,7-8,10H2,1-6H3
InChIKeyQSBDDXAOEZSKSY-UHFFFAOYSA-N
MW388.34 g/mol
LogP6.04
Rot. Bonds7

About [4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenyl] N-[(2-methylpropan-2-yl)oxy]ethanimidate

[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenyl] N-[(2-methylpropan-2-yl)oxy]ethanimidate (PubChem CID 173216330) has the molecular formula C19H27Cl2NO3 and a molecular weight of 388.34 g/mol. Its IUPAC name is [4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenyl] N-[(2-methylpropan-2-yl)oxy]ethanimidate.

Molecular Properties

Compound Name[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenyl] N-[(2-methylpropan-2-yl)oxy]ethanimidate
PubChem CID173216330
Molecular FormulaC19H27Cl2NO3
Molecular Weight388.34 g/mol
Exact Mass387.14
IUPAC Name[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenyl] N-[(2-methylpropan-2-yl)oxy]ethanimidate
SMILESCCc1cc(OCC=C(Cl)Cl)cc(CC)c1OC(C)=NOC(C)(C)C
InChIInChI=1S/C19H27Cl2NO3/c1-7-14-11-16(23-10-9-17(20)21)12-15(8-2)18(14)24-13(3)22-25-19(4,5)6/h9,11-12H,7-8,10H2,1-6H3
InChIKeyQSBDDXAOEZSKSY-UHFFFAOYSA-N
XLogP6.04
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.34
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 [4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenyl] N-[(2-methylpropan-2-yl)oxy]ethanimidate?
The IUPAC name of [4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenyl] N-[(2-methylpropan-2-yl)oxy]ethanimidate (CID 173216330) is [4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenyl] N-[(2-methylpropan-2-yl)oxy]ethanimidate.
What is the SMILES notation for [4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenyl] N-[(2-methylpropan-2-yl)oxy]ethanimidate?
The canonical SMILES for [4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenyl] N-[(2-methylpropan-2-yl)oxy]ethanimidate is CCc1cc(OCC=C(Cl)Cl)cc(CC)c1OC(C)=NOC(C)(C)C.
What is the InChIKey of [4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenyl] N-[(2-methylpropan-2-yl)oxy]ethanimidate?
The InChIKey is QSBDDXAOEZSKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27Cl2NO3/c1-7-14-11-16(23-10-9-17(20)21)12-15(8-2)18(14)24-13(3)22-25-19(4,5)6/h9,11-12H,7-8,10H2,1-6H3.
What are the key properties of [4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenyl] N-[(2-methylpropan-2-yl)oxy]ethanimidate?
[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenyl] N-[(2-methylpropan-2-yl)oxy]ethanimidate has a molecular weight of 388.34 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenyl] N-[(2-methylpropan-2-yl)oxy]ethanimidate is sourced from PubChem (CID 173216330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).