5-phenylmethoxynaphthalene-1,4-dione

C17H12O3 — CID 5314033

IUPAC5-phenylmethoxynaphthalene-1,4-dione
SMILESO=C1C=CC(=O)c2c(OCc3ccccc3)cccc21
InChIInChI=1S/C17H12O3/c18-14-9-10-15(19)17-13(14)7-4-8-16(17)20-11-12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyZUMQZEANHGSXGO-UHFFFAOYSA-N
MW264.28 g/mol
LogP3.20
Rot. Bonds3

About 5-phenylmethoxynaphthalene-1,4-dione

5-phenylmethoxynaphthalene-1,4-dione (PubChem CID 5314033) has the molecular formula C17H12O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 5-phenylmethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name5-phenylmethoxynaphthalene-1,4-dione
PubChem CID5314033
Molecular FormulaC17H12O3
Molecular Weight264.28 g/mol
Exact Mass264.08
IUPAC Name5-phenylmethoxynaphthalene-1,4-dione
SMILESO=C1C=CC(=O)c2c(OCc3ccccc3)cccc21
InChIInChI=1S/C17H12O3/c18-14-9-10-15(19)17-13(14)7-4-8-16(17)20-11-12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyZUMQZEANHGSXGO-UHFFFAOYSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-phenylmethoxynaphthalene-1,4-dione?
The IUPAC name of 5-phenylmethoxynaphthalene-1,4-dione (CID 5314033) is 5-phenylmethoxynaphthalene-1,4-dione.
What is the SMILES notation for 5-phenylmethoxynaphthalene-1,4-dione?
The canonical SMILES for 5-phenylmethoxynaphthalene-1,4-dione is O=C1C=CC(=O)c2c(OCc3ccccc3)cccc21.
What is the InChIKey of 5-phenylmethoxynaphthalene-1,4-dione?
The InChIKey is ZUMQZEANHGSXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O3/c18-14-9-10-15(19)17-13(14)7-4-8-16(17)20-11-12-5-2-1-3-6-12/h1-10H,11H2.
What are the key properties of 5-phenylmethoxynaphthalene-1,4-dione?
5-phenylmethoxynaphthalene-1,4-dione has a molecular weight of 264.28 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylmethoxynaphthalene-1,4-dione is sourced from PubChem (CID 5314033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).