4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-piperidin-1-ylbutan-1-one

C18H21Cl4NO3 — CID 19356542

IUPAC4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-piperidin-1-ylbutan-1-one
SMILESO=C(CCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)N1CCCCC1
InChIInChI=1S/C18H21Cl4NO3/c19-14-11-13(25-10-6-16(21)22)12-15(20)18(14)26-9-4-5-17(24)23-7-2-1-3-8-23/h6,11-12H,1-5,7-10H2
InChIKeyKYBCLQXOEOLDMQ-UHFFFAOYSA-N
MW441.18 g/mol
LogP5.86
Rot. Bonds8

About 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-piperidin-1-ylbutan-1-one

4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-piperidin-1-ylbutan-1-one (PubChem CID 19356542) has the molecular formula C18H21Cl4NO3 and a molecular weight of 441.18 g/mol. Its IUPAC name is 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-piperidin-1-ylbutan-1-one
PubChem CID19356542
Molecular FormulaC18H21Cl4NO3
Molecular Weight441.18 g/mol
Exact Mass439.03
IUPAC Name4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-piperidin-1-ylbutan-1-one
SMILESO=C(CCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)N1CCCCC1
InChIInChI=1S/C18H21Cl4NO3/c19-14-11-13(25-10-6-16(21)22)12-15(20)18(14)26-9-4-5-17(24)23-7-2-1-3-8-23/h6,11-12H,1-5,7-10H2
InChIKeyKYBCLQXOEOLDMQ-UHFFFAOYSA-N
XLogP5.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.18
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-(4-fluorophenyl)butan-1-one
CID 86613088
5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentan-1-amine
CID 22006786
1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-(3-phenoxypropoxy)benzene
CID 54077529
methyl N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]carbamate
CID 19356488
(E)-4-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]but-3-en-2-one
CID 87864023
1,3-dichloro-2-[3-(4-chlorophenyl)sulfinylpropoxy]-5-(3,3-dichloroprop-2-enoxy)benzene
CID 54013640
5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(3,3-dichloroprop-2-enoxy)pentan-1-imine
CID 54031581
1-(4-chlorophenyl)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]methanimine
CID 54482117
2,4-dichloro-N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]benzamide
CID 19356552
N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3-methylbut-2-en-2-amine
CID 56998821
1,3-dichloro-2-[(2-chlorophenyl)methoxy]-5-(3,3-dichloroprop-2-enoxy)benzene
CID 54133005
O-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butyl]hydroxylamine
CID 18429754

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-piperidin-1-ylbutan-1-one?
The IUPAC name of 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-piperidin-1-ylbutan-1-one (CID 19356542) is 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-piperidin-1-ylbutan-1-one.
What is the SMILES notation for 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-piperidin-1-ylbutan-1-one?
The canonical SMILES for 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-piperidin-1-ylbutan-1-one is O=C(CCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)N1CCCCC1.
What is the InChIKey of 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-piperidin-1-ylbutan-1-one?
The InChIKey is KYBCLQXOEOLDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl4NO3/c19-14-11-13(25-10-6-16(21)22)12-15(20)18(14)26-9-4-5-17(24)23-7-2-1-3-8-23/h6,11-12H,1-5,7-10H2.
What are the key properties of 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-piperidin-1-ylbutan-1-one?
4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-piperidin-1-ylbutan-1-one has a molecular weight of 441.18 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 19356542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).