1,3,5-trichloro-2-octadecoxybenzene

C24H39Cl3O — CID 20520413

IUPAC1,3,5-trichloro-2-octadecoxybenzene
SMILESCCCCCCCCCCCCCCCCCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C24H39Cl3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-24-22(26)19-21(25)20-23(24)27/h19-20H,2-18H2,1H3
InChIKeyBGBQMYSRUDCJGJ-UHFFFAOYSA-N
MW449.93 g/mol
LogP10.29
Rot. Bonds18

About 1,3,5-trichloro-2-octadecoxybenzene

1,3,5-trichloro-2-octadecoxybenzene (PubChem CID 20520413) has the molecular formula C24H39Cl3O and a molecular weight of 449.93 g/mol. Its IUPAC name is 1,3,5-trichloro-2-octadecoxybenzene.

Molecular Properties

Compound Name1,3,5-trichloro-2-octadecoxybenzene
PubChem CID20520413
Molecular FormulaC24H39Cl3O
Molecular Weight449.93 g/mol
Exact Mass448.21
IUPAC Name1,3,5-trichloro-2-octadecoxybenzene
SMILESCCCCCCCCCCCCCCCCCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C24H39Cl3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-24-22(26)19-21(25)20-23(24)27/h19-20H,2-18H2,1H3
InChIKeyBGBQMYSRUDCJGJ-UHFFFAOYSA-N
XLogP10.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.93
LogP ≤ 510.29
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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CID 6429977
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CID 62229545
1-(3,5-dichloro-2-octoxyphenyl)propan-2-amine
CID 63421710
3,5-dichloro-4-hexoxybenzenesulfonyl chloride
CID 60802122
N-[(3,5-dichloro-2-pentoxyphenyl)methyl]propan-1-amine
CID 43515784
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CID 91234331

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trichloro-2-octadecoxybenzene?
The IUPAC name of 1,3,5-trichloro-2-octadecoxybenzene (CID 20520413) is 1,3,5-trichloro-2-octadecoxybenzene.
What is the SMILES notation for 1,3,5-trichloro-2-octadecoxybenzene?
The canonical SMILES for 1,3,5-trichloro-2-octadecoxybenzene is CCCCCCCCCCCCCCCCCCOc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1,3,5-trichloro-2-octadecoxybenzene?
The InChIKey is BGBQMYSRUDCJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39Cl3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-24-22(26)19-21(25)20-23(24)27/h19-20H,2-18H2,1H3.
What are the key properties of 1,3,5-trichloro-2-octadecoxybenzene?
1,3,5-trichloro-2-octadecoxybenzene has a molecular weight of 449.93 g/mol, XLogP of 10.29, 18 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-octadecoxybenzene is sourced from PubChem (CID 20520413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).