1,2,3-trichloro-4-octoxybenzene

C14H19Cl3O — CID 23191648

IUPAC1,2,3-trichloro-4-octoxybenzene
SMILESCCCCCCCCOc1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H19Cl3O/c1-2-3-4-5-6-7-10-18-12-9-8-11(15)13(16)14(12)17/h8-9H,2-7,10H2,1H3
InChIKeyVZAYGJNNYXEXJQ-UHFFFAOYSA-N
MW309.66 g/mol
LogP6.39
Rot. Bonds8

About 1,2,3-trichloro-4-octoxybenzene

1,2,3-trichloro-4-octoxybenzene (PubChem CID 23191648) has the molecular formula C14H19Cl3O and a molecular weight of 309.66 g/mol. Its IUPAC name is 1,2,3-trichloro-4-octoxybenzene.

Molecular Properties

Compound Name1,2,3-trichloro-4-octoxybenzene
PubChem CID23191648
Molecular FormulaC14H19Cl3O
Molecular Weight309.66 g/mol
Exact Mass308.05
IUPAC Name1,2,3-trichloro-4-octoxybenzene
SMILESCCCCCCCCOc1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H19Cl3O/c1-2-3-4-5-6-7-10-18-12-9-8-11(15)13(16)14(12)17/h8-9H,2-7,10H2,1H3
InChIKeyVZAYGJNNYXEXJQ-UHFFFAOYSA-N
XLogP6.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.66
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trichloro-4-pentoxybenzene
CID 101293544
1,2,3,4-tetrachloro-5-heptoxybenzene
CID 101293567
1,4-dichloro-5,8-didodecoxyanthracene-9,10-dione
CID 100986131
1-chloro-4-fluoro-2-octoxybenzene
CID 114264358
3-chloro-4-nonoxyaniline
CID 43129005
1,2,4-trichloro-5-undecoxybenzene
CID 518118
2-chloro-4-methylsulfanyl-1-pentoxybenzene
CID 91657258
6,7-dichloro-1,4,9,10-tetra(heptadecoxy)anthracene
CID 139930013
1,4,5,8-tetrahexoxyanthracene
CID 101142141
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
1,2-dichloro-3-methyl-4-propoxybenzene
CID 156723250
(3-chloro-4-nonoxyphenyl)methanol
CID 63533386

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trichloro-4-octoxybenzene?
The IUPAC name of 1,2,3-trichloro-4-octoxybenzene (CID 23191648) is 1,2,3-trichloro-4-octoxybenzene.
What is the SMILES notation for 1,2,3-trichloro-4-octoxybenzene?
The canonical SMILES for 1,2,3-trichloro-4-octoxybenzene is CCCCCCCCOc1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of 1,2,3-trichloro-4-octoxybenzene?
The InChIKey is VZAYGJNNYXEXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl3O/c1-2-3-4-5-6-7-10-18-12-9-8-11(15)13(16)14(12)17/h8-9H,2-7,10H2,1H3.
What are the key properties of 1,2,3-trichloro-4-octoxybenzene?
1,2,3-trichloro-4-octoxybenzene has a molecular weight of 309.66 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trichloro-4-octoxybenzene is sourced from PubChem (CID 23191648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).