1,2,3-trichloro-4,5,6-tripropoxybenzene

C15H21Cl3O3 — CID 20565990

IUPAC1,2,3-trichloro-4,5,6-tripropoxybenzene
SMILESCCCOc1c(Cl)c(Cl)c(Cl)c(OCCC)c1OCCC
InChIInChI=1S/C15H21Cl3O3/c1-4-7-19-13-11(17)10(16)12(18)14(20-8-5-2)15(13)21-9-6-3/h4-9H2,1-3H3
InChIKeyJOXIBSPQHLWIQC-UHFFFAOYSA-N
MW355.69 g/mol
LogP6.01
Rot. Bonds9

About 1,2,3-trichloro-4,5,6-tripropoxybenzene

1,2,3-trichloro-4,5,6-tripropoxybenzene (PubChem CID 20565990) has the molecular formula C15H21Cl3O3 and a molecular weight of 355.69 g/mol. Its IUPAC name is 1,2,3-trichloro-4,5,6-tripropoxybenzene.

Molecular Properties

Compound Name1,2,3-trichloro-4,5,6-tripropoxybenzene
PubChem CID20565990
Molecular FormulaC15H21Cl3O3
Molecular Weight355.69 g/mol
Exact Mass354.06
IUPAC Name1,2,3-trichloro-4,5,6-tripropoxybenzene
SMILESCCCOc1c(Cl)c(Cl)c(Cl)c(OCCC)c1OCCC
InChIInChI=1S/C15H21Cl3O3/c1-4-7-19-13-11(17)10(16)12(18)14(20-8-5-2)15(13)21-9-6-3/h4-9H2,1-3H3
InChIKeyJOXIBSPQHLWIQC-UHFFFAOYSA-N
XLogP6.01
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.69
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trichloro-4,5,6-tripropoxybenzene?
The IUPAC name of 1,2,3-trichloro-4,5,6-tripropoxybenzene (CID 20565990) is 1,2,3-trichloro-4,5,6-tripropoxybenzene.
What is the SMILES notation for 1,2,3-trichloro-4,5,6-tripropoxybenzene?
The canonical SMILES for 1,2,3-trichloro-4,5,6-tripropoxybenzene is CCCOc1c(Cl)c(Cl)c(Cl)c(OCCC)c1OCCC.
What is the InChIKey of 1,2,3-trichloro-4,5,6-tripropoxybenzene?
The InChIKey is JOXIBSPQHLWIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl3O3/c1-4-7-19-13-11(17)10(16)12(18)14(20-8-5-2)15(13)21-9-6-3/h4-9H2,1-3H3.
What are the key properties of 1,2,3-trichloro-4,5,6-tripropoxybenzene?
1,2,3-trichloro-4,5,6-tripropoxybenzene has a molecular weight of 355.69 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trichloro-4,5,6-tripropoxybenzene is sourced from PubChem (CID 20565990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).