3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one

C30H30O8 — CID 71835462

About 3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one

3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one (PubChem CID 71835462) has the molecular formula C30H30O8 and a molecular weight of 518.56 g/mol. Its IUPAC name is 3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
• PubChem CID: 71835462
• Molecular Formula: C30H30O8
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.19
• IUPAC Name: 3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
• SMILES: COc1cc(C=CC(=O)c2ccc(C(=O)C=Cc3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1OC
• InChI: InChI=1S/C30H30O8/c1-33-25-15-19(16-26(34-2)29(25)37-5)7-13-23(31)21-9-11-22(12-10-21)24(32)14-8-20-17-27(35-3)30(38-6)28(18-20)36-4/h7-18H,1-6H3
• InChIKey: JGABKNAYCZRLJE-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.56
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one?

The IUPAC name of 3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one (CID 71835462) is 3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one.

What is the SMILES notation for 3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one?

The canonical SMILES for 3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one is COc1cc(C=CC(=O)c2ccc(C(=O)C=Cc3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1OC.

What is the InChIKey of 3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one?

The InChIKey is JGABKNAYCZRLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O8/c1-33-25-15-19(16-26(34-2)29(25)37-5)7-13-23(31)21-9-11-22(12-10-21)24(32)14-8-20-17-27(35-3)30(38-6)28(18-20)36-4/h7-18H,1-6H3.

What are the key properties of 3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one?

3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one has a molecular weight of 518.56 g/mol, XLogP of 5.53, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 71835462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).