1-[3-[3-(3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-3,5-dimethoxybenzene

C36H38O8S — CID 68531173

About 1-[3-[3-(3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-3,5-dimethoxybenzene

1-[3-[3-(3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-3,5-dimethoxybenzene (PubChem CID 68531173) has the molecular formula C36H38O8S and a molecular weight of 630.76 g/mol. Its IUPAC name is 1-[3-[3-(3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-3,5-dimethoxybenzene.

Molecular Properties

• Compound Name: 1-[3-[3-(3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-3,5-dimethoxybenzene
• PubChem CID: 68531173
• Molecular Formula: C36H38O8S
• Molecular Weight: 630.76 g/mol
• Exact Mass: 630.23
• IUPAC Name: 1-[3-[3-(3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-3,5-dimethoxybenzene
• SMILES: COc1ccc(C(C=Cc2cc(OC)cc(OC)c2)S(=O)(=O)C(C=Cc2cc(OC)cc(OC)c2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C36H38O8S/c1-39-29-13-9-27(10-14-29)35(17-7-25-19-31(41-3)23-32(20-25)42-4)45(37,38)36(28-11-15-30(40-2)16-12-28)18-8-26-21-33(43-5)24-34(22-26)44-6/h7-24,35-36H,1-6H3
• InChIKey: DPFFHKLHPCPRET-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.76
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-3,5-dimethoxybenzene?

The IUPAC name of 1-[3-[3-(3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-3,5-dimethoxybenzene (CID 68531173) is 1-[3-[3-(3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-3,5-dimethoxybenzene.

What is the SMILES notation for 1-[3-[3-(3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-3,5-dimethoxybenzene?

The canonical SMILES for 1-[3-[3-(3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-3,5-dimethoxybenzene is COc1ccc(C(C=Cc2cc(OC)cc(OC)c2)S(=O)(=O)C(C=Cc2cc(OC)cc(OC)c2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[3-[3-(3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-3,5-dimethoxybenzene?

The InChIKey is DPFFHKLHPCPRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38O8S/c1-39-29-13-9-27(10-14-29)35(17-7-25-19-31(41-3)23-32(20-25)42-4)45(37,38)36(28-11-15-30(40-2)16-12-28)18-8-26-21-33(43-5)24-34(22-26)44-6/h7-24,35-36H,1-6H3.

What are the key properties of 1-[3-[3-(3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-3,5-dimethoxybenzene?

1-[3-[3-(3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-3,5-dimethoxybenzene has a molecular weight of 630.76 g/mol, XLogP of 7.36, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-3,5-dimethoxybenzene is sourced from PubChem (CID 68531173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).