2-[(3-fluorophenyl)methyl]-3-methylnaphthalene-1,4-dione

C18H13FO2 — CID 164945507

IUPAC2-[(3-fluorophenyl)methyl]-3-methylnaphthalene-1,4-dione
SMILESCC1=C(Cc2cccc(F)c2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H13FO2/c1-11-16(10-12-5-4-6-13(19)9-12)18(21)15-8-3-2-7-14(15)17(11)20/h2-9H,10H2,1H3
InChIKeyHYNLTBAMYQJHFR-UHFFFAOYSA-N
MW280.30 g/mol
LogP3.76
Rot. Bonds2

About 2-[(3-fluorophenyl)methyl]-3-methylnaphthalene-1,4-dione

2-[(3-fluorophenyl)methyl]-3-methylnaphthalene-1,4-dione (PubChem CID 164945507) has the molecular formula C18H13FO2 and a molecular weight of 280.30 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-3-methylnaphthalene-1,4-dione
PubChem CID164945507
Molecular FormulaC18H13FO2
Molecular Weight280.30 g/mol
Exact Mass280.09
IUPAC Name2-[(3-fluorophenyl)methyl]-3-methylnaphthalene-1,4-dione
SMILESCC1=C(Cc2cccc(F)c2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H13FO2/c1-11-16(10-12-5-4-6-13(19)9-12)18(21)15-8-3-2-7-14(15)17(11)20/h2-9H,10H2,1H3
InChIKeyHYNLTBAMYQJHFR-UHFFFAOYSA-N
XLogP3.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloropyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione
CID 166154034
1-[(3-fluorophenyl)methyl]-7-methylindole-2,3-dione
CID 61146711
2-methyl-3-propylnaphthalene-1,4-dione
CID 12765187
5-[(3-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 83952471
2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetaldehyde
CID 134866818
6-[(3-fluorophenyl)methyl]-5-hydroxy-2-methyl-4-(2-methylphenyl)pyridazin-3-one
CID 59400748
ethane;2-[(6-methoxy-3-pyridinyl)methyl]-3-methylnaphthalene-1,4-dione;2-[(2-methoxypyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione
CID 166153986
6-[(3-fluorophenyl)methyl]-5-hydroxy-4-(2-methylphenyl)-2-(2-methylpropyl)pyridazin-3-one
CID 59400740
2-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propanoic acid
CID 175668475
2-[2-(3-fluorophenyl)ethyl]-3H-quinolin-4-one
CID 141223475
1-(bromomethyl)-3-fluorobenzene;ethane
CID 90998374
1-ethylsulfonyl-N-[(3-fluorophenyl)methyl]propan-2-amine
CID 115626138

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-3-methylnaphthalene-1,4-dione?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-3-methylnaphthalene-1,4-dione (CID 164945507) is 2-[(3-fluorophenyl)methyl]-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-3-methylnaphthalene-1,4-dione is CC1=C(Cc2cccc(F)c2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-3-methylnaphthalene-1,4-dione?
The InChIKey is HYNLTBAMYQJHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FO2/c1-11-16(10-12-5-4-6-13(19)9-12)18(21)15-8-3-2-7-14(15)17(11)20/h2-9H,10H2,1H3.
What are the key properties of 2-[(3-fluorophenyl)methyl]-3-methylnaphthalene-1,4-dione?
2-[(3-fluorophenyl)methyl]-3-methylnaphthalene-1,4-dione has a molecular weight of 280.30 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 164945507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).