1-(3-amino-4-methoxyphenyl)-3-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]propan-1-one

C28H32N2O7 — CID 134378119

About 1-(3-amino-4-methoxyphenyl)-3-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]propan-1-one

1-(3-amino-4-methoxyphenyl)-3-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]propan-1-one (PubChem CID 134378119) has the molecular formula C28H32N2O7 and a molecular weight of 508.57 g/mol. Its IUPAC name is 1-(3-amino-4-methoxyphenyl)-3-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]propan-1-one.

Molecular Properties

• Compound Name: 1-(3-amino-4-methoxyphenyl)-3-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]propan-1-one
• PubChem CID: 134378119
• Molecular Formula: C28H32N2O7
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.22
• IUPAC Name: 1-(3-amino-4-methoxyphenyl)-3-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]propan-1-one
• SMILES: COc1ccc(C(=O)CCNc2cc(OC)c(O)cc2/C=C\c2cc(OC)c(OC)c(OC)c2)cc1N
• InChI: InChI=1S/C28H32N2O7/c1-33-24-9-8-19(14-20(24)29)22(31)10-11-30-21-16-25(34-2)23(32)15-18(21)7-6-17-12-26(35-3)28(37-5)27(13-17)36-4/h6-9,12-16,30,32H,10-11,29H2,1-5H3/b7-6-
• InChIKey: SYXGDIHVUQZTAD-SREVYHEPSA-N
• XLogP: 4.87
• TPSA: 121.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methoxyphenyl)-3-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]propan-1-one?

The IUPAC name of 1-(3-amino-4-methoxyphenyl)-3-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]propan-1-one (CID 134378119) is 1-(3-amino-4-methoxyphenyl)-3-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]propan-1-one.

What is the SMILES notation for 1-(3-amino-4-methoxyphenyl)-3-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]propan-1-one?

The canonical SMILES for 1-(3-amino-4-methoxyphenyl)-3-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]propan-1-one is COc1ccc(C(=O)CCNc2cc(OC)c(O)cc2/C=C\c2cc(OC)c(OC)c(OC)c2)cc1N.

What is the InChIKey of 1-(3-amino-4-methoxyphenyl)-3-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]propan-1-one?

The InChIKey is SYXGDIHVUQZTAD-SREVYHEPSA-N. The full InChI is InChI=1S/C28H32N2O7/c1-33-24-9-8-19(14-20(24)29)22(31)10-11-30-21-16-25(34-2)23(32)15-18(21)7-6-17-12-26(35-3)28(37-5)27(13-17)36-4/h6-9,12-16,30,32H,10-11,29H2,1-5H3/b7-6-.

What are the key properties of 1-(3-amino-4-methoxyphenyl)-3-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]propan-1-one?

1-(3-amino-4-methoxyphenyl)-3-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]propan-1-one has a molecular weight of 508.57 g/mol, XLogP of 4.87, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-amino-4-methoxyphenyl)-3-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]propan-1-one is sourced from PubChem (CID 134378119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).