dibenzofuran-2-yl 4-(4-bromophenoxy)butanoate

C22H17BrO4 — CID 3465330

IUPACdibenzofuran-2-yl 4-(4-bromophenoxy)butanoate
SMILESO=C(CCCOc1ccc(Br)cc1)Oc1ccc2oc3ccccc3c2c1
InChIInChI=1S/C22H17BrO4/c23-15-7-9-16(10-8-15)25-13-3-6-22(24)26-17-11-12-21-19(14-17)18-4-1-2-5-20(18)27-21/h1-2,4-5,7-12,14H,3,6,13H2
InChIKeyGHCAFZRRXGVHNY-UHFFFAOYSA-N
MW425.28 g/mol
LogP6.11
Rot. Bonds6

About dibenzofuran-2-yl 4-(4-bromophenoxy)butanoate

dibenzofuran-2-yl 4-(4-bromophenoxy)butanoate (PubChem CID 3465330) has the molecular formula C22H17BrO4 and a molecular weight of 425.28 g/mol. Its IUPAC name is dibenzofuran-2-yl 4-(4-bromophenoxy)butanoate.

Molecular Properties

Compound Namedibenzofuran-2-yl 4-(4-bromophenoxy)butanoate
PubChem CID3465330
Molecular FormulaC22H17BrO4
Molecular Weight425.28 g/mol
Exact Mass424.03
IUPAC Namedibenzofuran-2-yl 4-(4-bromophenoxy)butanoate
SMILESO=C(CCCOc1ccc(Br)cc1)Oc1ccc2oc3ccccc3c2c1
InChIInChI=1S/C22H17BrO4/c23-15-7-9-16(10-8-15)25-13-3-6-22(24)26-17-11-12-21-19(14-17)18-4-1-2-5-20(18)27-21/h1-2,4-5,7-12,14H,3,6,13H2
InChIKeyGHCAFZRRXGVHNY-UHFFFAOYSA-N
XLogP6.11
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.28
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibenzofuran-2-yl 4-(4-bromophenoxy)butanoate?
The IUPAC name of dibenzofuran-2-yl 4-(4-bromophenoxy)butanoate (CID 3465330) is dibenzofuran-2-yl 4-(4-bromophenoxy)butanoate.
What is the SMILES notation for dibenzofuran-2-yl 4-(4-bromophenoxy)butanoate?
The canonical SMILES for dibenzofuran-2-yl 4-(4-bromophenoxy)butanoate is O=C(CCCOc1ccc(Br)cc1)Oc1ccc2oc3ccccc3c2c1.
What is the InChIKey of dibenzofuran-2-yl 4-(4-bromophenoxy)butanoate?
The InChIKey is GHCAFZRRXGVHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrO4/c23-15-7-9-16(10-8-15)25-13-3-6-22(24)26-17-11-12-21-19(14-17)18-4-1-2-5-20(18)27-21/h1-2,4-5,7-12,14H,3,6,13H2.
What are the key properties of dibenzofuran-2-yl 4-(4-bromophenoxy)butanoate?
dibenzofuran-2-yl 4-(4-bromophenoxy)butanoate has a molecular weight of 425.28 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzofuran-2-yl 4-(4-bromophenoxy)butanoate is sourced from PubChem (CID 3465330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).