4-[4-(3-bromopropoxy)-3-chlorophenyl]oxane

C14H18BrClO2 — CID 22737372

IUPAC4-[4-(3-bromopropoxy)-3-chlorophenyl]oxane
SMILESClc1cc(C2CCOCC2)ccc1OCCCBr
InChIInChI=1S/C14H18BrClO2/c15-6-1-7-18-14-3-2-12(10-13(14)16)11-4-8-17-9-5-11/h2-3,10-11H,1,4-9H2
InChIKeyBZPLHHCNGPTNAK-UHFFFAOYSA-N
MW333.65 g/mol
LogP4.40
Rot. Bonds5

About 4-[4-(3-bromopropoxy)-3-chlorophenyl]oxane

4-[4-(3-bromopropoxy)-3-chlorophenyl]oxane (PubChem CID 22737372) has the molecular formula C14H18BrClO2 and a molecular weight of 333.65 g/mol. Its IUPAC name is 4-[4-(3-bromopropoxy)-3-chlorophenyl]oxane.

Molecular Properties

Compound Name4-[4-(3-bromopropoxy)-3-chlorophenyl]oxane
PubChem CID22737372
Molecular FormulaC14H18BrClO2
Molecular Weight333.65 g/mol
Exact Mass332.02
IUPAC Name4-[4-(3-bromopropoxy)-3-chlorophenyl]oxane
SMILESClc1cc(C2CCOCC2)ccc1OCCCBr
InChIInChI=1S/C14H18BrClO2/c15-6-1-7-18-14-3-2-12(10-13(14)16)11-4-8-17-9-5-11/h2-3,10-11H,1,4-9H2
InChIKeyBZPLHHCNGPTNAK-UHFFFAOYSA-N
XLogP4.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.65
LogP ≤ 54.40
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-bromopropoxy)-3-chlorophenyl]oxane?
The IUPAC name of 4-[4-(3-bromopropoxy)-3-chlorophenyl]oxane (CID 22737372) is 4-[4-(3-bromopropoxy)-3-chlorophenyl]oxane.
What is the SMILES notation for 4-[4-(3-bromopropoxy)-3-chlorophenyl]oxane?
The canonical SMILES for 4-[4-(3-bromopropoxy)-3-chlorophenyl]oxane is Clc1cc(C2CCOCC2)ccc1OCCCBr.
What is the InChIKey of 4-[4-(3-bromopropoxy)-3-chlorophenyl]oxane?
The InChIKey is BZPLHHCNGPTNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClO2/c15-6-1-7-18-14-3-2-12(10-13(14)16)11-4-8-17-9-5-11/h2-3,10-11H,1,4-9H2.
What are the key properties of 4-[4-(3-bromopropoxy)-3-chlorophenyl]oxane?
4-[4-(3-bromopropoxy)-3-chlorophenyl]oxane has a molecular weight of 333.65 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-bromopropoxy)-3-chlorophenyl]oxane is sourced from PubChem (CID 22737372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).