[3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl]-2-methoxyphenoxy]-3-methoxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate

C40H42O12 — CID 75298030

About [3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl]-2-methoxyphenoxy]-3-methoxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate

[3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl]-2-methoxyphenoxy]-3-methoxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 75298030) has the molecular formula C40H42O12 and a molecular weight of 714.76 g/mol. Its IUPAC name is [3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl]-2-methoxyphenoxy]-3-methoxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl]-2-methoxyphenoxy]-3-methoxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 75298030
• Molecular Formula: C40H42O12
• Molecular Weight: 714.76 g/mol
• Exact Mass: 714.27
• IUPAC Name: [3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl]-2-methoxyphenoxy]-3-methoxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OCCCc2ccc(OC(COC(=O)C=Cc3ccc(O)cc3)C(OC)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O
• InChI: InChI=1S/C40H42O12/c1-46-34-22-28(9-16-31(34)42)12-20-38(44)50-21-5-6-27-10-18-33(36(23-27)48-3)52-37(40(49-4)29-13-17-32(43)35(24-29)47-2)25-51-39(45)19-11-26-7-14-30(41)15-8-26/h7-20,22-24,37,40-43H,5-6,21,25H2,1-4H3
• InChIKey: XJRGSDSGSICBNP-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 159.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.76
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl]-2-methoxyphenoxy]-3-methoxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl]-2-methoxyphenoxy]-3-methoxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 75298030) is [3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl]-2-methoxyphenoxy]-3-methoxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl]-2-methoxyphenoxy]-3-methoxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl]-2-methoxyphenoxy]-3-methoxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OCCCc2ccc(OC(COC(=O)C=Cc3ccc(O)cc3)C(OC)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O.

What is the InChIKey of [3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl]-2-methoxyphenoxy]-3-methoxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is XJRGSDSGSICBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42O12/c1-46-34-22-28(9-16-31(34)42)12-20-38(44)50-21-5-6-27-10-18-33(36(23-27)48-3)52-37(40(49-4)29-13-17-32(43)35(24-29)47-2)25-51-39(45)19-11-26-7-14-30(41)15-8-26/h7-20,22-24,37,40-43H,5-6,21,25H2,1-4H3.

What are the key properties of [3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl]-2-methoxyphenoxy]-3-methoxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate?

[3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl]-2-methoxyphenoxy]-3-methoxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 714.76 g/mol, XLogP of 6.41, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl]-2-methoxyphenoxy]-3-methoxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 75298030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).