1-methoxy-4-[3-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]phenoxy]benzene

C25H28O3S — CID 3067180

IUPAC1-methoxy-4-[3-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]phenoxy]benzene
SMILESCOc1ccc(Oc2cccc(COCC(C)(C)c3ccc(SC)cc3)c2)cc1
InChIInChI=1S/C25H28O3S/c1-25(2,20-8-14-24(29-4)15-9-20)18-27-17-19-6-5-7-23(16-19)28-22-12-10-21(26-3)11-13-22/h5-16H,17-18H2,1-4H3
InChIKeyKTUAKICCQJLJAB-UHFFFAOYSA-N
MW408.56 g/mol
LogP6.70
Rot. Bonds9

About 1-methoxy-4-[3-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]phenoxy]benzene

1-methoxy-4-[3-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]phenoxy]benzene (PubChem CID 3067180) has the molecular formula C25H28O3S and a molecular weight of 408.56 g/mol. Its IUPAC name is 1-methoxy-4-[3-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]phenoxy]benzene.

Molecular Properties

Compound Name1-methoxy-4-[3-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]phenoxy]benzene
PubChem CID3067180
Molecular FormulaC25H28O3S
Molecular Weight408.56 g/mol
Exact Mass408.18
IUPAC Name1-methoxy-4-[3-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]phenoxy]benzene
SMILESCOc1ccc(Oc2cccc(COCC(C)(C)c3ccc(SC)cc3)c2)cc1
InChIInChI=1S/C25H28O3S/c1-25(2,20-8-14-24(29-4)15-9-20)18-27-17-19-6-5-7-23(16-19)28-22-12-10-21(26-3)11-13-22/h5-16H,17-18H2,1-4H3
InChIKeyKTUAKICCQJLJAB-UHFFFAOYSA-N
XLogP6.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-methoxy-4-[3-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]phenoxy]benzene 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-methoxy-4-[3-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]phenoxy]benzene?
The IUPAC name of 1-methoxy-4-[3-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]phenoxy]benzene (CID 3067180) is 1-methoxy-4-[3-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]phenoxy]benzene.
What is the SMILES notation for 1-methoxy-4-[3-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]phenoxy]benzene?
The canonical SMILES for 1-methoxy-4-[3-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]phenoxy]benzene is COc1ccc(Oc2cccc(COCC(C)(C)c3ccc(SC)cc3)c2)cc1.
What is the InChIKey of 1-methoxy-4-[3-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]phenoxy]benzene?
The InChIKey is KTUAKICCQJLJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O3S/c1-25(2,20-8-14-24(29-4)15-9-20)18-27-17-19-6-5-7-23(16-19)28-22-12-10-21(26-3)11-13-22/h5-16H,17-18H2,1-4H3.
What are the key properties of 1-methoxy-4-[3-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]phenoxy]benzene?
1-methoxy-4-[3-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]phenoxy]benzene has a molecular weight of 408.56 g/mol, XLogP of 6.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[3-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]phenoxy]benzene is sourced from PubChem (CID 3067180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).