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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Related Compounds

(+)-Eleutherin
CID 10166
6,4'-Dimethoxyflavone
CID 688670
3,6-Dimethoxyflavone
CID 676292
3-Hydroxy-6-methoxyflavone
CID 688676
6,3'-Dimethoxy-3-Hydroxyflavone
CID 688835
1,4-Naphthalenedione, 5-(phenylmethoxy)-
CID 5314033
3,4'-Dimethoxyflavone
CID 688666
1,8-Dimethoxyanthraquinone
CID 80827
9-Methoxy-alpha-lapachone
CID 442754
8-methoxy-2,2-dimethyl-2H,5H,10H-benzo[g]chromene-5,10-dione
CID 24824608
5-Hydroxy-2-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)naphthalene-1,4-dione
CID 46885616
2-Methyl-5-(3-methylbut-2-enoxy)naphthalene-1,4-dione
CID 127037350

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).