2-(4-methylphenoxy)-3-phenylsulfanylnaphthalene-1,4-dione

C23H16O3S — CID 54752629

IUPAC2-(4-methylphenoxy)-3-phenylsulfanylnaphthalene-1,4-dione
SMILESCc1ccc(OC2=C(Sc3ccccc3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H16O3S/c1-15-11-13-16(14-12-15)26-22-20(24)18-9-5-6-10-19(18)21(25)23(22)27-17-7-3-2-4-8-17/h2-14H,1H3
InChIKeyIAKRBGZFQVLMFP-UHFFFAOYSA-N
MW372.45 g/mol
LogP5.46
Rot. Bonds4

About 2-(4-methylphenoxy)-3-phenylsulfanylnaphthalene-1,4-dione

2-(4-methylphenoxy)-3-phenylsulfanylnaphthalene-1,4-dione (PubChem CID 54752629) has the molecular formula C23H16O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-3-phenylsulfanylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(4-methylphenoxy)-3-phenylsulfanylnaphthalene-1,4-dione
PubChem CID54752629
Molecular FormulaC23H16O3S
Molecular Weight372.45 g/mol
Exact Mass372.08
IUPAC Name2-(4-methylphenoxy)-3-phenylsulfanylnaphthalene-1,4-dione
SMILESCc1ccc(OC2=C(Sc3ccccc3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H16O3S/c1-15-11-13-16(14-12-15)26-22-20(24)18-9-5-6-10-19(18)21(25)23(22)27-17-7-3-2-4-8-17/h2-14H,1H3
InChIKeyIAKRBGZFQVLMFP-UHFFFAOYSA-N
XLogP5.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.45
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(4-methylphenoxy)-3-phenylsulfanylnaphthalene-1,4-dione?
The IUPAC name of 2-(4-methylphenoxy)-3-phenylsulfanylnaphthalene-1,4-dione (CID 54752629) is 2-(4-methylphenoxy)-3-phenylsulfanylnaphthalene-1,4-dione.
What is the SMILES notation for 2-(4-methylphenoxy)-3-phenylsulfanylnaphthalene-1,4-dione?
The canonical SMILES for 2-(4-methylphenoxy)-3-phenylsulfanylnaphthalene-1,4-dione is Cc1ccc(OC2=C(Sc3ccccc3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-3-phenylsulfanylnaphthalene-1,4-dione?
The InChIKey is IAKRBGZFQVLMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O3S/c1-15-11-13-16(14-12-15)26-22-20(24)18-9-5-6-10-19(18)21(25)23(22)27-17-7-3-2-4-8-17/h2-14H,1H3.
What are the key properties of 2-(4-methylphenoxy)-3-phenylsulfanylnaphthalene-1,4-dione?
2-(4-methylphenoxy)-3-phenylsulfanylnaphthalene-1,4-dione has a molecular weight of 372.45 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-3-phenylsulfanylnaphthalene-1,4-dione is sourced from PubChem (CID 54752629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).