5-(4-bromobutoxy)-2-phenoxynaphthalene-1,4-dione

C20H17BrO4 — CID 170670636

IUPAC5-(4-bromobutoxy)-2-phenoxynaphthalene-1,4-dione
SMILESO=C1C(Oc2ccccc2)=CC(=O)c2c(OCCCCBr)cccc21
InChIInChI=1S/C20H17BrO4/c21-11-4-5-12-24-17-10-6-9-15-19(17)16(22)13-18(20(15)23)25-14-7-2-1-3-8-14/h1-3,6-10,13H,4-5,11-12H2
InChIKeyLVXFMCVMLWOTJK-UHFFFAOYSA-N
MW401.26 g/mol
LogP4.58
Rot. Bonds7

About 5-(4-bromobutoxy)-2-phenoxynaphthalene-1,4-dione

5-(4-bromobutoxy)-2-phenoxynaphthalene-1,4-dione (PubChem CID 170670636) has the molecular formula C20H17BrO4 and a molecular weight of 401.26 g/mol. Its IUPAC name is 5-(4-bromobutoxy)-2-phenoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name5-(4-bromobutoxy)-2-phenoxynaphthalene-1,4-dione
PubChem CID170670636
Molecular FormulaC20H17BrO4
Molecular Weight401.26 g/mol
Exact Mass400.03
IUPAC Name5-(4-bromobutoxy)-2-phenoxynaphthalene-1,4-dione
SMILESO=C1C(Oc2ccccc2)=CC(=O)c2c(OCCCCBr)cccc21
InChIInChI=1S/C20H17BrO4/c21-11-4-5-12-24-17-10-6-9-15-19(17)16(22)13-18(20(15)23)25-14-7-2-1-3-8-14/h1-3,6-10,13H,4-5,11-12H2
InChIKeyLVXFMCVMLWOTJK-UHFFFAOYSA-N
XLogP4.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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 5-(4-bromobutoxy)-2-phenoxynaphthalene-1,4-dione?
The IUPAC name of 5-(4-bromobutoxy)-2-phenoxynaphthalene-1,4-dione (CID 170670636) is 5-(4-bromobutoxy)-2-phenoxynaphthalene-1,4-dione.
What is the SMILES notation for 5-(4-bromobutoxy)-2-phenoxynaphthalene-1,4-dione?
The canonical SMILES for 5-(4-bromobutoxy)-2-phenoxynaphthalene-1,4-dione is O=C1C(Oc2ccccc2)=CC(=O)c2c(OCCCCBr)cccc21.
What is the InChIKey of 5-(4-bromobutoxy)-2-phenoxynaphthalene-1,4-dione?
The InChIKey is LVXFMCVMLWOTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrO4/c21-11-4-5-12-24-17-10-6-9-15-19(17)16(22)13-18(20(15)23)25-14-7-2-1-3-8-14/h1-3,6-10,13H,4-5,11-12H2.
What are the key properties of 5-(4-bromobutoxy)-2-phenoxynaphthalene-1,4-dione?
5-(4-bromobutoxy)-2-phenoxynaphthalene-1,4-dione has a molecular weight of 401.26 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobutoxy)-2-phenoxynaphthalene-1,4-dione is sourced from PubChem (CID 170670636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).