2-(2-ethoxyethylsulfanyl)-3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)butan-1-one

C30H32O3S — CID 118406233

IUPAC2-(2-ethoxyethylsulfanyl)-3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)butan-1-one
SMILESCCOCCSC(C(=O)c1ccc(Oc2ccc3ccccc3c2)c2ccccc12)C(C)(C)C
InChIInChI=1S/C30H32O3S/c1-5-32-18-19-34-29(30(2,3)4)28(31)26-16-17-27(25-13-9-8-12-24(25)26)33-23-15-14-21-10-6-7-11-22(21)20-23/h6-17,20,29H,5,18-19H2,1-4H3
InChIKeyXEUNJYPESHOFHR-UHFFFAOYSA-N
MW472.65 g/mol
LogP8.15
Rot. Bonds9

About 2-(2-ethoxyethylsulfanyl)-3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)butan-1-one

2-(2-ethoxyethylsulfanyl)-3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)butan-1-one (PubChem CID 118406233) has the molecular formula C30H32O3S and a molecular weight of 472.65 g/mol. Its IUPAC name is 2-(2-ethoxyethylsulfanyl)-3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)butan-1-one.

Molecular Properties

Compound Name2-(2-ethoxyethylsulfanyl)-3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)butan-1-one
PubChem CID118406233
Molecular FormulaC30H32O3S
Molecular Weight472.65 g/mol
Exact Mass472.21
IUPAC Name2-(2-ethoxyethylsulfanyl)-3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)butan-1-one
SMILESCCOCCSC(C(=O)c1ccc(Oc2ccc3ccccc3c2)c2ccccc12)C(C)(C)C
InChIInChI=1S/C30H32O3S/c1-5-32-18-19-34-29(30(2,3)4)28(31)26-16-17-27(25-13-9-8-12-24(25)26)33-23-15-14-21-10-6-7-11-22(21)20-23/h6-17,20,29H,5,18-19H2,1-4H3
InChIKeyXEUNJYPESHOFHR-UHFFFAOYSA-N
XLogP8.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.65
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethylsulfanyl)-3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)butan-1-one?
The IUPAC name of 2-(2-ethoxyethylsulfanyl)-3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)butan-1-one (CID 118406233) is 2-(2-ethoxyethylsulfanyl)-3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)butan-1-one.
What is the SMILES notation for 2-(2-ethoxyethylsulfanyl)-3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)butan-1-one?
The canonical SMILES for 2-(2-ethoxyethylsulfanyl)-3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)butan-1-one is CCOCCSC(C(=O)c1ccc(Oc2ccc3ccccc3c2)c2ccccc12)C(C)(C)C.
What is the InChIKey of 2-(2-ethoxyethylsulfanyl)-3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)butan-1-one?
The InChIKey is XEUNJYPESHOFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O3S/c1-5-32-18-19-34-29(30(2,3)4)28(31)26-16-17-27(25-13-9-8-12-24(25)26)33-23-15-14-21-10-6-7-11-22(21)20-23/h6-17,20,29H,5,18-19H2,1-4H3.
What are the key properties of 2-(2-ethoxyethylsulfanyl)-3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)butan-1-one?
2-(2-ethoxyethylsulfanyl)-3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)butan-1-one has a molecular weight of 472.65 g/mol, XLogP of 8.15, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethylsulfanyl)-3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)butan-1-one is sourced from PubChem (CID 118406233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).