2-benzyl-3-(6-bromohexoxy)naphthalene-1,4-dione

C23H23BrO3 — CID 89429003

IUPAC2-benzyl-3-(6-bromohexoxy)naphthalene-1,4-dione
SMILESO=C1C(Cc2ccccc2)=C(OCCCCCCBr)C(=O)c2ccccc21
InChIInChI=1S/C23H23BrO3/c24-14-8-1-2-9-15-27-23-20(16-17-10-4-3-5-11-17)21(25)18-12-6-7-13-19(18)22(23)26/h3-7,10-13H,1-2,8-9,14-16H2
InChIKeySIZXGMUBNYGDTQ-UHFFFAOYSA-N
MW427.34 g/mol
LogP5.53
Rot. Bonds9

About 2-benzyl-3-(6-bromohexoxy)naphthalene-1,4-dione

2-benzyl-3-(6-bromohexoxy)naphthalene-1,4-dione (PubChem CID 89429003) has the molecular formula C23H23BrO3 and a molecular weight of 427.34 g/mol. Its IUPAC name is 2-benzyl-3-(6-bromohexoxy)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-benzyl-3-(6-bromohexoxy)naphthalene-1,4-dione
PubChem CID89429003
Molecular FormulaC23H23BrO3
Molecular Weight427.34 g/mol
Exact Mass426.08
IUPAC Name2-benzyl-3-(6-bromohexoxy)naphthalene-1,4-dione
SMILESO=C1C(Cc2ccccc2)=C(OCCCCCCBr)C(=O)c2ccccc21
InChIInChI=1S/C23H23BrO3/c24-14-8-1-2-9-15-27-23-20(16-17-10-4-3-5-11-17)21(25)18-12-6-7-13-19(18)22(23)26/h3-7,10-13H,1-2,8-9,14-16H2
InChIKeySIZXGMUBNYGDTQ-UHFFFAOYSA-N
XLogP5.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.34
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

6-(3-benzyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium
CID 71450347
2-(6-bromohexoxy)-3-methylnaphthalene-1,4-dione
CID 89429037
5-bromopentoxymethylbenzene;1,5-dibromopentane
CID 161240377
15-bromopentadecoxymethylbenzene
CID 11338468
1-(5-bromopentoxy)-2-phenylmethoxybenzene
CID 70388303
1-(8-bromooctoxy)-4-phenylmethoxybenzene
CID 86051798
4-(8-bromooctoxy)butylbenzene
CID 67807190
1-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene
CID 158329234
2,5-bis(4-bromobutoxy)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione
CID 139649065
6-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium bromide
CID 71461141
ethyl 3-[(4-ethylphenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate
CID 899336
1-(6-bromohexoxy)-2-(chloromethoxy)benzene
CID 54415584

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(6-bromohexoxy)naphthalene-1,4-dione?
The IUPAC name of 2-benzyl-3-(6-bromohexoxy)naphthalene-1,4-dione (CID 89429003) is 2-benzyl-3-(6-bromohexoxy)naphthalene-1,4-dione.
What is the SMILES notation for 2-benzyl-3-(6-bromohexoxy)naphthalene-1,4-dione?
The canonical SMILES for 2-benzyl-3-(6-bromohexoxy)naphthalene-1,4-dione is O=C1C(Cc2ccccc2)=C(OCCCCCCBr)C(=O)c2ccccc21.
What is the InChIKey of 2-benzyl-3-(6-bromohexoxy)naphthalene-1,4-dione?
The InChIKey is SIZXGMUBNYGDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrO3/c24-14-8-1-2-9-15-27-23-20(16-17-10-4-3-5-11-17)21(25)18-12-6-7-13-19(18)22(23)26/h3-7,10-13H,1-2,8-9,14-16H2.
What are the key properties of 2-benzyl-3-(6-bromohexoxy)naphthalene-1,4-dione?
2-benzyl-3-(6-bromohexoxy)naphthalene-1,4-dione has a molecular weight of 427.34 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(6-bromohexoxy)naphthalene-1,4-dione is sourced from PubChem (CID 89429003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).