[2-(6-bromohexanoyloxy)phenyl] 6-chlorohexanoate

C18H24BrClO4 — CID 91704543

IUPAC[2-(6-bromohexanoyloxy)phenyl] 6-chlorohexanoate
SMILESO=C(CCCCCCl)Oc1ccccc1OC(=O)CCCCCBr
InChIInChI=1S/C18H24BrClO4/c19-13-7-1-3-11-17(21)23-15-9-5-6-10-16(15)24-18(22)12-4-2-8-14-20/h5-6,9-10H,1-4,7-8,11-14H2
InChIKeyVCPRVQLWPQJTAP-UHFFFAOYSA-N
MW419.74 g/mol
LogP5.25
Rot. Bonds12

About [2-(6-bromohexanoyloxy)phenyl] 6-chlorohexanoate

[2-(6-bromohexanoyloxy)phenyl] 6-chlorohexanoate (PubChem CID 91704543) has the molecular formula C18H24BrClO4 and a molecular weight of 419.74 g/mol. Its IUPAC name is [2-(6-bromohexanoyloxy)phenyl] 6-chlorohexanoate.

Molecular Properties

Compound Name[2-(6-bromohexanoyloxy)phenyl] 6-chlorohexanoate
PubChem CID91704543
Molecular FormulaC18H24BrClO4
Molecular Weight419.74 g/mol
Exact Mass418.05
IUPAC Name[2-(6-bromohexanoyloxy)phenyl] 6-chlorohexanoate
SMILESO=C(CCCCCCl)Oc1ccccc1OC(=O)CCCCCBr
InChIInChI=1S/C18H24BrClO4/c19-13-7-1-3-11-17(21)23-15-9-5-6-10-16(15)24-18(22)12-4-2-8-14-20/h5-6,9-10H,1-4,7-8,11-14H2
InChIKeyVCPRVQLWPQJTAP-UHFFFAOYSA-N
XLogP5.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.74
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(6-bromohexanoyloxy)phenyl] 6-chlorohexanoate?
The IUPAC name of [2-(6-bromohexanoyloxy)phenyl] 6-chlorohexanoate (CID 91704543) is [2-(6-bromohexanoyloxy)phenyl] 6-chlorohexanoate.
What is the SMILES notation for [2-(6-bromohexanoyloxy)phenyl] 6-chlorohexanoate?
The canonical SMILES for [2-(6-bromohexanoyloxy)phenyl] 6-chlorohexanoate is O=C(CCCCCCl)Oc1ccccc1OC(=O)CCCCCBr.
What is the InChIKey of [2-(6-bromohexanoyloxy)phenyl] 6-chlorohexanoate?
The InChIKey is VCPRVQLWPQJTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrClO4/c19-13-7-1-3-11-17(21)23-15-9-5-6-10-16(15)24-18(22)12-4-2-8-14-20/h5-6,9-10H,1-4,7-8,11-14H2.
What are the key properties of [2-(6-bromohexanoyloxy)phenyl] 6-chlorohexanoate?
[2-(6-bromohexanoyloxy)phenyl] 6-chlorohexanoate has a molecular weight of 419.74 g/mol, XLogP of 5.25, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-bromohexanoyloxy)phenyl] 6-chlorohexanoate is sourced from PubChem (CID 91704543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).