1,2,5-trichloro-3-(3,4-dichlorophenoxy)benzene

C12H5Cl5O — CID 14935801

IUPAC1,2,5-trichloro-3-(3,4-dichlorophenoxy)benzene
SMILESClc1cc(Cl)c(Cl)c(Oc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C12H5Cl5O/c13-6-3-10(16)12(17)11(4-6)18-7-1-2-8(14)9(15)5-7/h1-5H
InChIKeyZVFHTYGIYIXYOJ-UHFFFAOYSA-N
MW342.44 g/mol
LogP6.75
Rot. Bonds2

About 1,2,5-trichloro-3-(3,4-dichlorophenoxy)benzene

1,2,5-trichloro-3-(3,4-dichlorophenoxy)benzene (PubChem CID 14935801) has the molecular formula C12H5Cl5O and a molecular weight of 342.44 g/mol. Its IUPAC name is 1,2,5-trichloro-3-(3,4-dichlorophenoxy)benzene.

Molecular Properties

Compound Name1,2,5-trichloro-3-(3,4-dichlorophenoxy)benzene
PubChem CID14935801
Molecular FormulaC12H5Cl5O
Molecular Weight342.44 g/mol
Exact Mass339.88
IUPAC Name1,2,5-trichloro-3-(3,4-dichlorophenoxy)benzene
SMILESClc1cc(Cl)c(Cl)c(Oc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C12H5Cl5O/c13-6-3-10(16)12(17)11(4-6)18-7-1-2-8(14)9(15)5-7/h1-5H
InChIKeyZVFHTYGIYIXYOJ-UHFFFAOYSA-N
XLogP6.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,5-trichloro-3-(3,4-dichlorophenoxy)benzene?
The IUPAC name of 1,2,5-trichloro-3-(3,4-dichlorophenoxy)benzene (CID 14935801) is 1,2,5-trichloro-3-(3,4-dichlorophenoxy)benzene.
What is the SMILES notation for 1,2,5-trichloro-3-(3,4-dichlorophenoxy)benzene?
The canonical SMILES for 1,2,5-trichloro-3-(3,4-dichlorophenoxy)benzene is Clc1cc(Cl)c(Cl)c(Oc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 1,2,5-trichloro-3-(3,4-dichlorophenoxy)benzene?
The InChIKey is ZVFHTYGIYIXYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl5O/c13-6-3-10(16)12(17)11(4-6)18-7-1-2-8(14)9(15)5-7/h1-5H.
What are the key properties of 1,2,5-trichloro-3-(3,4-dichlorophenoxy)benzene?
1,2,5-trichloro-3-(3,4-dichlorophenoxy)benzene has a molecular weight of 342.44 g/mol, XLogP of 6.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trichloro-3-(3,4-dichlorophenoxy)benzene is sourced from PubChem (CID 14935801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).