1-(5-chloropentoxy)-3-ethoxybenzene

C13H19ClO2 — CID 62338455

IUPAC1-(5-chloropentoxy)-3-ethoxybenzene
SMILESCCOc1cccc(OCCCCCCl)c1
InChIInChI=1S/C13H19ClO2/c1-2-15-12-7-6-8-13(11-12)16-10-5-3-4-9-14/h6-8,11H,2-5,9-10H2,1H3
InChIKeyLNQLIFGSEAGDKL-UHFFFAOYSA-N
MW242.75 g/mol
LogP3.87
Rot. Bonds8

About 1-(5-chloropentoxy)-3-ethoxybenzene

1-(5-chloropentoxy)-3-ethoxybenzene (PubChem CID 62338455) has the molecular formula C13H19ClO2 and a molecular weight of 242.75 g/mol. Its IUPAC name is 1-(5-chloropentoxy)-3-ethoxybenzene.

Molecular Properties

Compound Name1-(5-chloropentoxy)-3-ethoxybenzene
PubChem CID62338455
Molecular FormulaC13H19ClO2
Molecular Weight242.75 g/mol
Exact Mass242.11
IUPAC Name1-(5-chloropentoxy)-3-ethoxybenzene
SMILESCCOc1cccc(OCCCCCCl)c1
InChIInChI=1S/C13H19ClO2/c1-2-15-12-7-6-8-13(11-12)16-10-5-3-4-9-14/h6-8,11H,2-5,9-10H2,1H3
InChIKeyLNQLIFGSEAGDKL-UHFFFAOYSA-N
XLogP3.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(6-chlorohexoxy)-4-ethoxybenzene
CID 63498933
1-chloro-3-(5-chloropentoxy)benzene
CID 43348402
azane;1-ethoxy-3-pentoxybenzene
CID 68858003
1-(4-bromobutoxy)-3-ethoxybenzene
CID 62338454
1,3-dihexadecoxybenzene
CID 12686834
1-(3-chloropropoxy)-3-(4-ethoxyphenyl)benzene
CID 39396726
1-ethoxy-3-[3-(3-methylphenoxy)propoxy]benzene
CID 2284499
3-(3-ethoxyphenoxy)-N-ethylpropan-1-amine
CID 62337478
2-(3-ethoxyphenoxy)ethyl-dimethylazanium
CID 7413651
5-(3-ethoxyphenoxy)-N-ethylpentan-2-amine
CID 62337461
4-(3-ethoxyphenoxy)-N-prop-2-enylbutan-1-amine
CID 2298129
4-(3-ethoxyphenoxy)butyl-(2-hydroxyethyl)azanium
CID 2582186

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropentoxy)-3-ethoxybenzene?
The IUPAC name of 1-(5-chloropentoxy)-3-ethoxybenzene (CID 62338455) is 1-(5-chloropentoxy)-3-ethoxybenzene.
What is the SMILES notation for 1-(5-chloropentoxy)-3-ethoxybenzene?
The canonical SMILES for 1-(5-chloropentoxy)-3-ethoxybenzene is CCOc1cccc(OCCCCCCl)c1.
What is the InChIKey of 1-(5-chloropentoxy)-3-ethoxybenzene?
The InChIKey is LNQLIFGSEAGDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2/c1-2-15-12-7-6-8-13(11-12)16-10-5-3-4-9-14/h6-8,11H,2-5,9-10H2,1H3.
What are the key properties of 1-(5-chloropentoxy)-3-ethoxybenzene?
1-(5-chloropentoxy)-3-ethoxybenzene has a molecular weight of 242.75 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropentoxy)-3-ethoxybenzene is sourced from PubChem (CID 62338455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).