1,3-dichloro-5-[3-(3,5-dichlorophenoxy)pentan-3-yloxy]benzene

C17H16Cl4O2 — CID 141132428

IUPAC1,3-dichloro-5-[3-(3,5-dichlorophenoxy)pentan-3-yloxy]benzene
SMILESCCC(CC)(Oc1cc(Cl)cc(Cl)c1)Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H16Cl4O2/c1-3-17(4-2,22-15-7-11(18)5-12(19)8-15)23-16-9-13(20)6-14(21)10-16/h5-10H,3-4H2,1-2H3
InChIKeyJJKUSJRNUNNGNP-UHFFFAOYSA-N
MW394.13 g/mol
LogP7.27
Rot. Bonds6

About 1,3-dichloro-5-[3-(3,5-dichlorophenoxy)pentan-3-yloxy]benzene

1,3-dichloro-5-[3-(3,5-dichlorophenoxy)pentan-3-yloxy]benzene (PubChem CID 141132428) has the molecular formula C17H16Cl4O2 and a molecular weight of 394.13 g/mol. Its IUPAC name is 1,3-dichloro-5-[3-(3,5-dichlorophenoxy)pentan-3-yloxy]benzene.

Molecular Properties

Compound Name1,3-dichloro-5-[3-(3,5-dichlorophenoxy)pentan-3-yloxy]benzene
PubChem CID141132428
Molecular FormulaC17H16Cl4O2
Molecular Weight394.13 g/mol
Exact Mass391.99
IUPAC Name1,3-dichloro-5-[3-(3,5-dichlorophenoxy)pentan-3-yloxy]benzene
SMILESCCC(CC)(Oc1cc(Cl)cc(Cl)c1)Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H16Cl4O2/c1-3-17(4-2,22-15-7-11(18)5-12(19)8-15)23-16-9-13(20)6-14(21)10-16/h5-10H,3-4H2,1-2H3
InChIKeyJJKUSJRNUNNGNP-UHFFFAOYSA-N
XLogP7.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.13
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-[3-(3,5-dichlorophenoxy)pentan-3-yloxy]benzene?
The IUPAC name of 1,3-dichloro-5-[3-(3,5-dichlorophenoxy)pentan-3-yloxy]benzene (CID 141132428) is 1,3-dichloro-5-[3-(3,5-dichlorophenoxy)pentan-3-yloxy]benzene.
What is the SMILES notation for 1,3-dichloro-5-[3-(3,5-dichlorophenoxy)pentan-3-yloxy]benzene?
The canonical SMILES for 1,3-dichloro-5-[3-(3,5-dichlorophenoxy)pentan-3-yloxy]benzene is CCC(CC)(Oc1cc(Cl)cc(Cl)c1)Oc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1,3-dichloro-5-[3-(3,5-dichlorophenoxy)pentan-3-yloxy]benzene?
The InChIKey is JJKUSJRNUNNGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl4O2/c1-3-17(4-2,22-15-7-11(18)5-12(19)8-15)23-16-9-13(20)6-14(21)10-16/h5-10H,3-4H2,1-2H3.
What are the key properties of 1,3-dichloro-5-[3-(3,5-dichlorophenoxy)pentan-3-yloxy]benzene?
1,3-dichloro-5-[3-(3,5-dichlorophenoxy)pentan-3-yloxy]benzene has a molecular weight of 394.13 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-[3-(3,5-dichlorophenoxy)pentan-3-yloxy]benzene is sourced from PubChem (CID 141132428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).