1,3,5-trichloro-2-[(E)-3-hexoxyprop-1-enyl]benzene

C15H19Cl3O — CID 173058483

IUPAC1,3,5-trichloro-2-[(E)-3-hexoxyprop-1-enyl]benzene
SMILESCCCCCCOC/C=C/c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C15H19Cl3O/c1-2-3-4-5-8-19-9-6-7-13-14(17)10-12(16)11-15(13)18/h6-7,10-11H,2-5,8-9H2,1H3/b7-6+
InChIKeyCTHLHZBFCQEXTN-VOTSOKGWSA-N
MW321.68 g/mol
LogP6.26
Rot. Bonds8

About 1,3,5-trichloro-2-[(E)-3-hexoxyprop-1-enyl]benzene

1,3,5-trichloro-2-[(E)-3-hexoxyprop-1-enyl]benzene (PubChem CID 173058483) has the molecular formula C15H19Cl3O and a molecular weight of 321.68 g/mol. Its IUPAC name is 1,3,5-trichloro-2-[(E)-3-hexoxyprop-1-enyl]benzene.

Molecular Properties

Compound Name1,3,5-trichloro-2-[(E)-3-hexoxyprop-1-enyl]benzene
PubChem CID173058483
Molecular FormulaC15H19Cl3O
Molecular Weight321.68 g/mol
Exact Mass320.05
IUPAC Name1,3,5-trichloro-2-[(E)-3-hexoxyprop-1-enyl]benzene
SMILESCCCCCCOC/C=C/c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C15H19Cl3O/c1-2-3-4-5-8-19-9-6-7-13-14(17)10-12(16)11-15(13)18/h6-7,10-11H,2-5,8-9H2,1H3/b7-6+
InChIKeyCTHLHZBFCQEXTN-VOTSOKGWSA-N
XLogP6.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.68
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(Z)-4-dodecoxybut-2-en-1-ol
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3,5-dichloro-2-hexoxyaniline
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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trichloro-2-[(E)-3-hexoxyprop-1-enyl]benzene?
The IUPAC name of 1,3,5-trichloro-2-[(E)-3-hexoxyprop-1-enyl]benzene (CID 173058483) is 1,3,5-trichloro-2-[(E)-3-hexoxyprop-1-enyl]benzene.
What is the SMILES notation for 1,3,5-trichloro-2-[(E)-3-hexoxyprop-1-enyl]benzene?
The canonical SMILES for 1,3,5-trichloro-2-[(E)-3-hexoxyprop-1-enyl]benzene is CCCCCCOC/C=C/c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1,3,5-trichloro-2-[(E)-3-hexoxyprop-1-enyl]benzene?
The InChIKey is CTHLHZBFCQEXTN-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H19Cl3O/c1-2-3-4-5-8-19-9-6-7-13-14(17)10-12(16)11-15(13)18/h6-7,10-11H,2-5,8-9H2,1H3/b7-6+.
What are the key properties of 1,3,5-trichloro-2-[(E)-3-hexoxyprop-1-enyl]benzene?
1,3,5-trichloro-2-[(E)-3-hexoxyprop-1-enyl]benzene has a molecular weight of 321.68 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trichloro-2-[(E)-3-hexoxyprop-1-enyl]benzene is sourced from PubChem (CID 173058483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).