3-[(4-bromophenyl)methyl]-5-hydroxy-2-methylnaphthalene-1,4-dione

C18H13BrO3 — CID 54671458

IUPAC3-[(4-bromophenyl)methyl]-5-hydroxy-2-methylnaphthalene-1,4-dione
SMILESCC1=C(Cc2ccc(Br)cc2)C(=O)c2c(O)cccc2C1=O
InChIInChI=1S/C18H13BrO3/c1-10-14(9-11-5-7-12(19)8-6-11)18(22)16-13(17(10)21)3-2-4-15(16)20/h2-8,20H,9H2,1H3
InChIKeyFRPFAYDCRZIMHF-UHFFFAOYSA-N
MW357.20 g/mol
LogP4.09
Rot. Bonds2

About 3-[(4-bromophenyl)methyl]-5-hydroxy-2-methylnaphthalene-1,4-dione

3-[(4-bromophenyl)methyl]-5-hydroxy-2-methylnaphthalene-1,4-dione (PubChem CID 54671458) has the molecular formula C18H13BrO3 and a molecular weight of 357.20 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-5-hydroxy-2-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-5-hydroxy-2-methylnaphthalene-1,4-dione
PubChem CID54671458
Molecular FormulaC18H13BrO3
Molecular Weight357.20 g/mol
Exact Mass356.00
IUPAC Name3-[(4-bromophenyl)methyl]-5-hydroxy-2-methylnaphthalene-1,4-dione
SMILESCC1=C(Cc2ccc(Br)cc2)C(=O)c2c(O)cccc2C1=O
InChIInChI=1S/C18H13BrO3/c1-10-14(9-11-5-7-12(19)8-6-11)18(22)16-13(17(10)21)3-2-4-15(16)20/h2-8,20H,9H2,1H3
InChIKeyFRPFAYDCRZIMHF-UHFFFAOYSA-N
XLogP4.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

Plumbagin
CID 10205
Juglone
CID 3806
1-Hydroxyanthraquinone
CID 8512
Anthrarufin
CID 8328
1,2-Bis(5-bromo-2-hydroxyphenyl)-1,2-ethanedione
CID 10662
Diospyrin
CID 308140
Deoxyshikonin
CID 98914
Isoplumbagin
CID 375105
Ramentaceone
CID 26905
3,3'-Bisjuglone
CID 329584
3-bromo-6-hydroxy-2-(4-hydroxyphenyl)-1H-inden-1-one
CID 10286462
1-Hydroxy-2-methylanthraquinone
CID 160817

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-5-hydroxy-2-methylnaphthalene-1,4-dione?
The IUPAC name of 3-[(4-bromophenyl)methyl]-5-hydroxy-2-methylnaphthalene-1,4-dione (CID 54671458) is 3-[(4-bromophenyl)methyl]-5-hydroxy-2-methylnaphthalene-1,4-dione.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-5-hydroxy-2-methylnaphthalene-1,4-dione?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-5-hydroxy-2-methylnaphthalene-1,4-dione is CC1=C(Cc2ccc(Br)cc2)C(=O)c2c(O)cccc2C1=O.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-5-hydroxy-2-methylnaphthalene-1,4-dione?
The InChIKey is FRPFAYDCRZIMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrO3/c1-10-14(9-11-5-7-12(19)8-6-11)18(22)16-13(17(10)21)3-2-4-15(16)20/h2-8,20H,9H2,1H3.
What are the key properties of 3-[(4-bromophenyl)methyl]-5-hydroxy-2-methylnaphthalene-1,4-dione?
3-[(4-bromophenyl)methyl]-5-hydroxy-2-methylnaphthalene-1,4-dione has a molecular weight of 357.20 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-5-hydroxy-2-methylnaphthalene-1,4-dione is sourced from PubChem (CID 54671458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).