2-ethoxy-6-[3-[3-(3-ethoxy-2-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]phenol

C36H38O8S — CID 68534181

About 2-ethoxy-6-[3-[3-(3-ethoxy-2-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]phenol

2-ethoxy-6-[3-[3-(3-ethoxy-2-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]phenol (PubChem CID 68534181) has the molecular formula C36H38O8S and a molecular weight of 630.76 g/mol. Its IUPAC name is 2-ethoxy-6-[3-[3-(3-ethoxy-2-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]phenol.

Molecular Properties

• Compound Name: 2-ethoxy-6-[3-[3-(3-ethoxy-2-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]phenol
• PubChem CID: 68534181
• Molecular Formula: C36H38O8S
• Molecular Weight: 630.76 g/mol
• Exact Mass: 630.23
• IUPAC Name: 2-ethoxy-6-[3-[3-(3-ethoxy-2-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]phenol
• SMILES: CCOc1cccc(C=CC(c2ccc(OC)cc2)S(=O)(=O)C(C=Cc2cccc(OCC)c2O)c2ccc(OC)cc2)c1O
• InChI: InChI=1S/C36H38O8S/c1-5-43-31-11-7-9-27(35(31)37)17-23-33(25-13-19-29(41-3)20-14-25)45(39,40)34(26-15-21-30(42-4)22-16-26)24-18-28-10-8-12-32(36(28)38)44-6-2/h7-24,33-34,37-38H,5-6H2,1-4H3
• InChIKey: PQGRDBDRGPKZLT-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• 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	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-[3-[3-(3-ethoxy-2-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]phenol?

The IUPAC name of 2-ethoxy-6-[3-[3-(3-ethoxy-2-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]phenol (CID 68534181) is 2-ethoxy-6-[3-[3-(3-ethoxy-2-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]phenol.

What is the SMILES notation for 2-ethoxy-6-[3-[3-(3-ethoxy-2-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]phenol?

The canonical SMILES for 2-ethoxy-6-[3-[3-(3-ethoxy-2-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]phenol is CCOc1cccc(C=CC(c2ccc(OC)cc2)S(=O)(=O)C(C=Cc2cccc(OCC)c2O)c2ccc(OC)cc2)c1O.

What is the InChIKey of 2-ethoxy-6-[3-[3-(3-ethoxy-2-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]phenol?

The InChIKey is PQGRDBDRGPKZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38O8S/c1-5-43-31-11-7-9-27(35(31)37)17-23-33(25-13-19-29(41-3)20-14-25)45(39,40)34(26-15-21-30(42-4)22-16-26)24-18-28-10-8-12-32(36(28)38)44-6-2/h7-24,33-34,37-38H,5-6H2,1-4H3.

What are the key properties of 2-ethoxy-6-[3-[3-(3-ethoxy-2-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]phenol?

2-ethoxy-6-[3-[3-(3-ethoxy-2-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]phenol has a molecular weight of 630.76 g/mol, XLogP of 7.54, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-6-[3-[3-(3-ethoxy-2-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]phenol is sourced from PubChem (CID 68534181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).