1-(3,4-dimethoxyphenyl)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]propan-1-one

C30H35NO8 — CID 134378250

About 1-(3,4-dimethoxyphenyl)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]propan-1-one

1-(3,4-dimethoxyphenyl)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]propan-1-one (PubChem CID 134378250) has the molecular formula C30H35NO8 and a molecular weight of 537.61 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]propan-1-one.

Molecular Properties

• Compound Name: 1-(3,4-dimethoxyphenyl)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]propan-1-one
• PubChem CID: 134378250
• Molecular Formula: C30H35NO8
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.24
• IUPAC Name: 1-(3,4-dimethoxyphenyl)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]propan-1-one
• SMILES: COc1ccc(C(=O)CCNc2cc(OC)c(OC)cc2/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC
• InChI: InChI=1S/C30H35NO8/c1-33-24-11-10-21(17-25(24)34-2)23(32)12-13-31-22-18-27(36-4)26(35-3)16-20(22)9-8-19-14-28(37-5)30(39-7)29(15-19)38-6/h8-11,14-18,31H,12-13H2,1-7H3/b9-8-
• InChIKey: IZEVQSKOAIBMBU-HJWRWDBZSA-N
• XLogP: 5.60
• TPSA: 93.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]propan-1-one (CID 134378250) is 1-(3,4-dimethoxyphenyl)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]propan-1-one.

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

The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]propan-1-one is COc1ccc(C(=O)CCNc2cc(OC)c(OC)cc2/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC.

What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]propan-1-one?

The InChIKey is IZEVQSKOAIBMBU-HJWRWDBZSA-N. The full InChI is InChI=1S/C30H35NO8/c1-33-24-11-10-21(17-25(24)34-2)23(32)12-13-31-22-18-27(36-4)26(35-3)16-20(22)9-8-19-14-28(37-5)30(39-7)29(15-19)38-6/h8-11,14-18,31H,12-13H2,1-7H3/b9-8-.

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

1-(3,4-dimethoxyphenyl)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]propan-1-one has a molecular weight of 537.61 g/mol, XLogP of 5.60, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dimethoxyphenyl)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]propan-1-one is sourced from PubChem (CID 134378250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).