(Z)-4-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-1-(3,4,5-trimethoxyphenyl)but-2-en-1-one

C32H36O9 — CID 157265302

About (Z)-4-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-1-(3,4,5-trimethoxyphenyl)but-2-en-1-one

(Z)-4-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-1-(3,4,5-trimethoxyphenyl)but-2-en-1-one (PubChem CID 157265302) has the molecular formula C32H36O9 and a molecular weight of 564.63 g/mol. Its IUPAC name is (Z)-4-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-1-(3,4,5-trimethoxyphenyl)but-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-4-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-1-(3,4,5-trimethoxyphenyl)but-2-en-1-one
• PubChem CID: 157265302
• Molecular Formula: C32H36O9
• Molecular Weight: 564.63 g/mol
• Exact Mass: 564.24
• IUPAC Name: (Z)-4-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-1-(3,4,5-trimethoxyphenyl)but-2-en-1-one
• SMILES: COc1cc(/C=C\c2ccc(OC)c(OC)c2C/C=C\C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
• InChI: InChI=1S/C32H36O9/c1-34-25-15-14-21(13-12-20-16-26(35-2)31(40-7)27(17-20)36-3)23(30(25)39-6)10-9-11-24(33)22-18-28(37-4)32(41-8)29(19-22)38-5/h9,11-19H,10H2,1-8H3/b11-9-,13-12-
• InChIKey: JERMKPNUHFZCMZ-KBMMCUQCSA-N
• XLogP: 5.91
• TPSA: 90.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.63
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-1-(3,4,5-trimethoxyphenyl)but-2-en-1-one?

The IUPAC name of (Z)-4-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-1-(3,4,5-trimethoxyphenyl)but-2-en-1-one (CID 157265302) is (Z)-4-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-1-(3,4,5-trimethoxyphenyl)but-2-en-1-one.

What is the SMILES notation for (Z)-4-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-1-(3,4,5-trimethoxyphenyl)but-2-en-1-one?

The canonical SMILES for (Z)-4-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-1-(3,4,5-trimethoxyphenyl)but-2-en-1-one is COc1cc(/C=C\c2ccc(OC)c(OC)c2C/C=C\C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.

What is the InChIKey of (Z)-4-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-1-(3,4,5-trimethoxyphenyl)but-2-en-1-one?

The InChIKey is JERMKPNUHFZCMZ-KBMMCUQCSA-N. The full InChI is InChI=1S/C32H36O9/c1-34-25-15-14-21(13-12-20-16-26(35-2)31(40-7)27(17-20)36-3)23(30(25)39-6)10-9-11-24(33)22-18-28(37-4)32(41-8)29(19-22)38-5/h9,11-19H,10H2,1-8H3/b11-9-,13-12-.

What are the key properties of (Z)-4-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-1-(3,4,5-trimethoxyphenyl)but-2-en-1-one?

(Z)-4-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-1-(3,4,5-trimethoxyphenyl)but-2-en-1-one has a molecular weight of 564.63 g/mol, XLogP of 5.91, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-1-(3,4,5-trimethoxyphenyl)but-2-en-1-one is sourced from PubChem (CID 157265302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).