1-(2-aminophenyl)-3-[3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one

C26H26N2O4 — CID 123756886

About 1-(2-aminophenyl)-3-[3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one

1-(2-aminophenyl)-3-[3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one (PubChem CID 123756886) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 1-(2-aminophenyl)-3-[3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one.

Molecular Properties

• Compound Name: 1-(2-aminophenyl)-3-[3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one
• PubChem CID: 123756886
• Molecular Formula: C26H26N2O4
• Molecular Weight: 430.50 g/mol
• Exact Mass: 430.19
• IUPAC Name: 1-(2-aminophenyl)-3-[3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one
• SMILES: COc1cc(/C=C\c2cccc(/N=C/CC(=O)c3ccccc3N)c2)cc(OC)c1OC
• InChI: InChI=1S/C26H26N2O4/c1-30-24-16-19(17-25(31-2)26(24)32-3)12-11-18-7-6-8-20(15-18)28-14-13-23(29)21-9-4-5-10-22(21)27/h4-12,14-17H,13,27H2,1-3H3/b12-11-,28-14+
• InChIKey: AXVAHPMQFSDGTF-LBGJVYMRSA-N
• XLogP: 5.44
• TPSA: 83.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.50
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)-3-[3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one?

The IUPAC name of 1-(2-aminophenyl)-3-[3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one (CID 123756886) is 1-(2-aminophenyl)-3-[3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one.

What is the SMILES notation for 1-(2-aminophenyl)-3-[3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one?

The canonical SMILES for 1-(2-aminophenyl)-3-[3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one is COc1cc(/C=C\c2cccc(/N=C/CC(=O)c3ccccc3N)c2)cc(OC)c1OC.

What is the InChIKey of 1-(2-aminophenyl)-3-[3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one?

The InChIKey is AXVAHPMQFSDGTF-LBGJVYMRSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-30-24-16-19(17-25(31-2)26(24)32-3)12-11-18-7-6-8-20(15-18)28-14-13-23(29)21-9-4-5-10-22(21)27/h4-12,14-17H,13,27H2,1-3H3/b12-11-,28-14+.

What are the key properties of 1-(2-aminophenyl)-3-[3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one?

1-(2-aminophenyl)-3-[3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one has a molecular weight of 430.50 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-aminophenyl)-3-[3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one is sourced from PubChem (CID 123756886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).