ethane;2-[3-(methoxymethyl)phenyl]-1,3-dimethyl-5-(3-methylsulfanylpropoxy)benzene;methyl 2-(3-oxo-1,2-dihydroinden-1-yl)acetate

C34H44O5S — CID 144802388

About ethane;2-[3-(methoxymethyl)phenyl]-1,3-dimethyl-5-(3-methylsulfanylpropoxy)benzene;methyl 2-(3-oxo-1,2-dihydroinden-1-yl)acetate

ethane;2-[3-(methoxymethyl)phenyl]-1,3-dimethyl-5-(3-methylsulfanylpropoxy)benzene;methyl 2-(3-oxo-1,2-dihydroinden-1-yl)acetate (PubChem CID 144802388) has the molecular formula C34H44O5S and a molecular weight of 564.79 g/mol. Its IUPAC name is ethane;2-[3-(methoxymethyl)phenyl]-1,3-dimethyl-5-(3-methylsulfanylpropoxy)benzene;methyl 2-(3-oxo-1,2-dihydroinden-1-yl)acetate.

Molecular Properties

• Compound Name: ethane;2-[3-(methoxymethyl)phenyl]-1,3-dimethyl-5-(3-methylsulfanylpropoxy)benzene;methyl 2-(3-oxo-1,2-dihydroinden-1-yl)acetate
• PubChem CID: 144802388
• Molecular Formula: C34H44O5S
• Molecular Weight: 564.79 g/mol
• Exact Mass: 564.29
• IUPAC Name: ethane;2-[3-(methoxymethyl)phenyl]-1,3-dimethyl-5-(3-methylsulfanylpropoxy)benzene;methyl 2-(3-oxo-1,2-dihydroinden-1-yl)acetate
• SMILES: CC.COC(=O)CC1CC(=O)c2ccccc21.COCc1cccc(-c2c(C)cc(OCCCSC)cc2C)c1
• InChI: InChI=1S/C20H26O2S.C12H12O3.C2H6/c1-15-11-19(22-9-6-10-23-4)12-16(2)20(15)18-8-5-7-17(13-18)14-21-3;1-15-12(14)7-8-6-11(13)10-5-3-2-4-9(8)10;1-2/h5,7-8,11-13H,6,9-10,14H2,1-4H3;2-5,8H,6-7H2,1H3;1-2H3
• InChIKey: ZMLZIWWAWVMTPQ-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 61.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.79
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;2-[3-(methoxymethyl)phenyl]-1,3-dimethyl-5-(3-methylsulfanylpropoxy)benzene;methyl 2-(3-oxo-1,2-dihydroinden-1-yl)acetate?

The IUPAC name of ethane;2-[3-(methoxymethyl)phenyl]-1,3-dimethyl-5-(3-methylsulfanylpropoxy)benzene;methyl 2-(3-oxo-1,2-dihydroinden-1-yl)acetate (CID 144802388) is ethane;2-[3-(methoxymethyl)phenyl]-1,3-dimethyl-5-(3-methylsulfanylpropoxy)benzene;methyl 2-(3-oxo-1,2-dihydroinden-1-yl)acetate.

What is the SMILES notation for ethane;2-[3-(methoxymethyl)phenyl]-1,3-dimethyl-5-(3-methylsulfanylpropoxy)benzene;methyl 2-(3-oxo-1,2-dihydroinden-1-yl)acetate?

The canonical SMILES for ethane;2-[3-(methoxymethyl)phenyl]-1,3-dimethyl-5-(3-methylsulfanylpropoxy)benzene;methyl 2-(3-oxo-1,2-dihydroinden-1-yl)acetate is CC.COC(=O)CC1CC(=O)c2ccccc21.COCc1cccc(-c2c(C)cc(OCCCSC)cc2C)c1.

What is the InChIKey of ethane;2-[3-(methoxymethyl)phenyl]-1,3-dimethyl-5-(3-methylsulfanylpropoxy)benzene;methyl 2-(3-oxo-1,2-dihydroinden-1-yl)acetate?

The InChIKey is ZMLZIWWAWVMTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2S.C12H12O3.C2H6/c1-15-11-19(22-9-6-10-23-4)12-16(2)20(15)18-8-5-7-17(13-18)14-21-3;1-15-12(14)7-8-6-11(13)10-5-3-2-4-9(8)10;1-2/h5,7-8,11-13H,6,9-10,14H2,1-4H3;2-5,8H,6-7H2,1H3;1-2H3.

What are the key properties of ethane;2-[3-(methoxymethyl)phenyl]-1,3-dimethyl-5-(3-methylsulfanylpropoxy)benzene;methyl 2-(3-oxo-1,2-dihydroinden-1-yl)acetate?

ethane;2-[3-(methoxymethyl)phenyl]-1,3-dimethyl-5-(3-methylsulfanylpropoxy)benzene;methyl 2-(3-oxo-1,2-dihydroinden-1-yl)acetate has a molecular weight of 564.79 g/mol, XLogP of 8.19, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[3-(methoxymethyl)phenyl]-1,3-dimethyl-5-(3-methylsulfanylpropoxy)benzene;methyl 2-(3-oxo-1,2-dihydroinden-1-yl)acetate is sourced from PubChem (CID 144802388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).