1,2,3,4,5-pentachloro-6-(2-methylprop-2-enoxy)benzene

C10H7Cl5O — CID 3305421

IUPAC1,2,3,4,5-pentachloro-6-(2-methylprop-2-enoxy)benzene
SMILESC=C(C)COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C10H7Cl5O/c1-4(2)3-16-10-8(14)6(12)5(11)7(13)9(10)15/h1,3H2,2H3
InChIKeyUWFALNMGNVPONP-UHFFFAOYSA-N
MW320.43 g/mol
LogP5.91
Rot. Bonds3

About 1,2,3,4,5-pentachloro-6-(2-methylprop-2-enoxy)benzene

1,2,3,4,5-pentachloro-6-(2-methylprop-2-enoxy)benzene (PubChem CID 3305421) has the molecular formula C10H7Cl5O and a molecular weight of 320.43 g/mol. Its IUPAC name is 1,2,3,4,5-pentachloro-6-(2-methylprop-2-enoxy)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentachloro-6-(2-methylprop-2-enoxy)benzene
PubChem CID3305421
Molecular FormulaC10H7Cl5O
Molecular Weight320.43 g/mol
Exact Mass317.89
IUPAC Name1,2,3,4,5-pentachloro-6-(2-methylprop-2-enoxy)benzene
SMILESC=C(C)COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C10H7Cl5O/c1-4(2)3-16-10-8(14)6(12)5(11)7(13)9(10)15/h1,3H2,2H3
InChIKeyUWFALNMGNVPONP-UHFFFAOYSA-N
XLogP5.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.43
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1,2,3,4,5-pentachloro-6-(2-methylprop-2-enoxy)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentachloro-6-(2-methylprop-2-enoxy)benzene?
The IUPAC name of 1,2,3,4,5-pentachloro-6-(2-methylprop-2-enoxy)benzene (CID 3305421) is 1,2,3,4,5-pentachloro-6-(2-methylprop-2-enoxy)benzene.
What is the SMILES notation for 1,2,3,4,5-pentachloro-6-(2-methylprop-2-enoxy)benzene?
The canonical SMILES for 1,2,3,4,5-pentachloro-6-(2-methylprop-2-enoxy)benzene is C=C(C)COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 1,2,3,4,5-pentachloro-6-(2-methylprop-2-enoxy)benzene?
The InChIKey is UWFALNMGNVPONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl5O/c1-4(2)3-16-10-8(14)6(12)5(11)7(13)9(10)15/h1,3H2,2H3.
What are the key properties of 1,2,3,4,5-pentachloro-6-(2-methylprop-2-enoxy)benzene?
1,2,3,4,5-pentachloro-6-(2-methylprop-2-enoxy)benzene has a molecular weight of 320.43 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentachloro-6-(2-methylprop-2-enoxy)benzene is sourced from PubChem (CID 3305421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).