1-(2-aminophenyl)-3-[2,3-dimethoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one

C28H30N2O6 — CID 154161631

About 1-(2-aminophenyl)-3-[2,3-dimethoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one

1-(2-aminophenyl)-3-[2,3-dimethoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one (PubChem CID 154161631) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is 1-(2-aminophenyl)-3-[2,3-dimethoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-(2-aminophenyl)-3-[2,3-dimethoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
• PubChem CID: 154161631
• Molecular Formula: C28H30N2O6
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.21
• IUPAC Name: 1-(2-aminophenyl)-3-[2,3-dimethoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
• SMILES: COc1cc(C=Cc2ccc(OC)c(OC)c2NC=CC(=O)c2ccccc2N)cc(OC)c1OC
• InChI: InChI=1S/C28H30N2O6/c1-32-23-13-12-19(11-10-18-16-24(33-2)27(35-4)25(17-18)34-3)26(28(23)36-5)30-15-14-22(31)20-8-6-7-9-21(20)29/h6-17,30H,29H2,1-5H3
• InChIKey: PZPJASROAKOVPW-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 101.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(2-aminophenyl)-3-[2,3-dimethoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one (CID 154161631) is 1-(2-aminophenyl)-3-[2,3-dimethoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one.

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

The canonical SMILES for 1-(2-aminophenyl)-3-[2,3-dimethoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one is COc1cc(C=Cc2ccc(OC)c(OC)c2NC=CC(=O)c2ccccc2N)cc(OC)c1OC.

What is the InChIKey of 1-(2-aminophenyl)-3-[2,3-dimethoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?

The InChIKey is PZPJASROAKOVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-32-23-13-12-19(11-10-18-16-24(33-2)27(35-4)25(17-18)34-3)26(28(23)36-5)30-15-14-22(31)20-8-6-7-9-21(20)29/h6-17,30H,29H2,1-5H3.

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

1-(2-aminophenyl)-3-[2,3-dimethoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one has a molecular weight of 490.56 g/mol, XLogP of 5.29, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-aminophenyl)-3-[2,3-dimethoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one is sourced from PubChem (CID 154161631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).