1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one

C28H33O5S+ — CID 140692075

IUPAC1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
SMILESCOc1ccc(Oc2ccc(C(=O)C([S+]3CCOCC3)C(C)(C)C)c3ccccc23)c(OC)c1
InChIInChI=1S/C28H33O5S/c1-28(2,3)27(34-16-14-32-15-17-34)26(29)22-11-13-23(21-9-7-6-8-20(21)22)33-24-12-10-19(30-4)18-25(24)31-5/h6-13,18,27H,14-17H2,1-5H3/q+1
InChIKeyLYHSJBMVVVQFKS-UHFFFAOYSA-N
MW481.63 g/mol
LogP5.90
Rot. Bonds7

About 1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one

1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one (PubChem CID 140692075) has the molecular formula C28H33O5S+ and a molecular weight of 481.63 g/mol. Its IUPAC name is 1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
PubChem CID140692075
Molecular FormulaC28H33O5S+
Molecular Weight481.63 g/mol
Exact Mass481.20
IUPAC Name1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
SMILESCOc1ccc(Oc2ccc(C(=O)C([S+]3CCOCC3)C(C)(C)C)c3ccccc23)c(OC)c1
InChIInChI=1S/C28H33O5S/c1-28(2,3)27(34-16-14-32-15-17-34)26(29)22-11-13-23(21-9-7-6-8-20(21)22)33-24-12-10-19(30-4)18-25(24)31-5/h6-13,18,27H,14-17H2,1-5H3/q+1
InChIKeyLYHSJBMVVVQFKS-UHFFFAOYSA-N
XLogP5.90
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.63
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?
The IUPAC name of 1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one (CID 140692075) is 1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one.
What is the SMILES notation for 1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?
The canonical SMILES for 1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one is COc1ccc(Oc2ccc(C(=O)C([S+]3CCOCC3)C(C)(C)C)c3ccccc23)c(OC)c1.
What is the InChIKey of 1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?
The InChIKey is LYHSJBMVVVQFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33O5S/c1-28(2,3)27(34-16-14-32-15-17-34)26(29)22-11-13-23(21-9-7-6-8-20(21)22)33-24-12-10-19(30-4)18-25(24)31-5/h6-13,18,27H,14-17H2,1-5H3/q+1.
What are the key properties of 1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?
1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one has a molecular weight of 481.63 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one is sourced from PubChem (CID 140692075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).