3-(furan-2-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one;[2-[3-(furan-2-yl)prop-2-enoyl]-3,5-dimethoxyphenyl] propanoate

C33H32O11 — CID 70551644

About 3-(furan-2-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one;[2-[3-(furan-2-yl)prop-2-enoyl]-3,5-dimethoxyphenyl] propanoate

3-(furan-2-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one;[2-[3-(furan-2-yl)prop-2-enoyl]-3,5-dimethoxyphenyl] propanoate (PubChem CID 70551644) has the molecular formula C33H32O11 and a molecular weight of 604.61 g/mol. Its IUPAC name is 3-(furan-2-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one;[2-[3-(furan-2-yl)prop-2-enoyl]-3,5-dimethoxyphenyl] propanoate.

Molecular Properties

• Compound Name: 3-(furan-2-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one;[2-[3-(furan-2-yl)prop-2-enoyl]-3,5-dimethoxyphenyl] propanoate
• PubChem CID: 70551644
• Molecular Formula: C33H32O11
• Molecular Weight: 604.61 g/mol
• Exact Mass: 604.19
• IUPAC Name: 3-(furan-2-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one;[2-[3-(furan-2-yl)prop-2-enoyl]-3,5-dimethoxyphenyl] propanoate
• SMILES: CCC(=O)Oc1cc(OC)cc(OC)c1C(=O)C=Cc1ccco1.COc1cc(O)c(C(=O)C=Cc2ccco2)c(OC)c1
• InChI: InChI=1S/C18H18O6.C15H14O5/c1-4-17(20)24-16-11-13(21-2)10-15(22-3)18(16)14(19)8-7-12-6-5-9-23-12;1-18-11-8-13(17)15(14(9-11)19-2)12(16)6-5-10-4-3-7-20-10/h5-11H,4H2,1-3H3;3-9,17H,1-2H3
• InChIKey: BPAZQIVHGDUIOJ-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 143.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	604.61
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one;[2-[3-(furan-2-yl)prop-2-enoyl]-3,5-dimethoxyphenyl] propanoate?

The IUPAC name of 3-(furan-2-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one;[2-[3-(furan-2-yl)prop-2-enoyl]-3,5-dimethoxyphenyl] propanoate (CID 70551644) is 3-(furan-2-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one;[2-[3-(furan-2-yl)prop-2-enoyl]-3,5-dimethoxyphenyl] propanoate.

What is the SMILES notation for 3-(furan-2-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one;[2-[3-(furan-2-yl)prop-2-enoyl]-3,5-dimethoxyphenyl] propanoate?

The canonical SMILES for 3-(furan-2-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one;[2-[3-(furan-2-yl)prop-2-enoyl]-3,5-dimethoxyphenyl] propanoate is CCC(=O)Oc1cc(OC)cc(OC)c1C(=O)C=Cc1ccco1.COc1cc(O)c(C(=O)C=Cc2ccco2)c(OC)c1.

What is the InChIKey of 3-(furan-2-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one;[2-[3-(furan-2-yl)prop-2-enoyl]-3,5-dimethoxyphenyl] propanoate?

The InChIKey is BPAZQIVHGDUIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6.C15H14O5/c1-4-17(20)24-16-11-13(21-2)10-15(22-3)18(16)14(19)8-7-12-6-5-9-23-12;1-18-11-8-13(17)15(14(9-11)19-2)12(16)6-5-10-4-3-7-20-10/h5-11H,4H2,1-3H3;3-9,17H,1-2H3.

What are the key properties of 3-(furan-2-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one;[2-[3-(furan-2-yl)prop-2-enoyl]-3,5-dimethoxyphenyl] propanoate?

3-(furan-2-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one;[2-[3-(furan-2-yl)prop-2-enoyl]-3,5-dimethoxyphenyl] propanoate has a molecular weight of 604.61 g/mol, XLogP of 6.41, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(furan-2-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one;[2-[3-(furan-2-yl)prop-2-enoyl]-3,5-dimethoxyphenyl] propanoate is sourced from PubChem (CID 70551644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).