1-[3-[3-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-2,4-dimethylbenzene

C36H38O4S — CID 68535782

About 1-[3-[3-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-2,4-dimethylbenzene

1-[3-[3-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-2,4-dimethylbenzene (PubChem CID 68535782) has the molecular formula C36H38O4S and a molecular weight of 566.76 g/mol. Its IUPAC name is 1-[3-[3-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-2,4-dimethylbenzene.

Molecular Properties

• Compound Name: 1-[3-[3-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-2,4-dimethylbenzene
• PubChem CID: 68535782
• Molecular Formula: C36H38O4S
• Molecular Weight: 566.76 g/mol
• Exact Mass: 566.25
• IUPAC Name: 1-[3-[3-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-2,4-dimethylbenzene
• SMILES: COc1ccc(C(C=Cc2ccc(C)cc2C)S(=O)(=O)C(C=Cc2ccc(C)cc2C)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C36H38O4S/c1-25-7-9-29(27(3)23-25)15-21-35(31-11-17-33(39-5)18-12-31)41(37,38)36(32-13-19-34(40-6)20-14-32)22-16-30-10-8-26(2)24-28(30)4/h7-24,35-36H,1-6H3
• InChIKey: MAOAXWSFLVXRBO-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.76
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-2,4-dimethylbenzene?

The IUPAC name of 1-[3-[3-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-2,4-dimethylbenzene (CID 68535782) is 1-[3-[3-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-2,4-dimethylbenzene.

What is the SMILES notation for 1-[3-[3-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-2,4-dimethylbenzene?

The canonical SMILES for 1-[3-[3-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-2,4-dimethylbenzene is COc1ccc(C(C=Cc2ccc(C)cc2C)S(=O)(=O)C(C=Cc2ccc(C)cc2C)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[3-[3-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-2,4-dimethylbenzene?

The InChIKey is MAOAXWSFLVXRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38O4S/c1-25-7-9-29(27(3)23-25)15-21-35(31-11-17-33(39-5)18-12-31)41(37,38)36(32-13-19-34(40-6)20-14-32)22-16-30-10-8-26(2)24-28(30)4/h7-24,35-36H,1-6H3.

What are the key properties of 1-[3-[3-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-2,4-dimethylbenzene?

1-[3-[3-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-2,4-dimethylbenzene has a molecular weight of 566.76 g/mol, XLogP of 8.56, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-2,4-dimethylbenzene is sourced from PubChem (CID 68535782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).