1-(3-fluoro-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one

C27H26FNO5 — CID 154345209

About 1-(3-fluoro-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one

1-(3-fluoro-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one (PubChem CID 154345209) has the molecular formula C27H26FNO5 and a molecular weight of 463.51 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-(3-fluoro-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
• PubChem CID: 154345209
• Molecular Formula: C27H26FNO5
• Molecular Weight: 463.51 g/mol
• Exact Mass: 463.18
• IUPAC Name: 1-(3-fluoro-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
• SMILES: COc1ccc(C(=O)C=CNc2cccc(C=Cc3cc(OC)c(OC)c(OC)c3)c2)cc1F
• InChI: InChI=1S/C27H26FNO5/c1-31-24-11-10-20(17-22(24)28)23(30)12-13-29-21-7-5-6-18(14-21)8-9-19-15-25(32-2)27(34-4)26(16-19)33-3/h5-17,29H,1-4H3
• InChIKey: YDWZXIUHGFRGOX-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.51
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one (CID 154345209) is 1-(3-fluoro-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one.

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

The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one is COc1ccc(C(=O)C=CNc2cccc(C=Cc3cc(OC)c(OC)c(OC)c3)c2)cc1F.

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

The InChIKey is YDWZXIUHGFRGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO5/c1-31-24-11-10-20(17-22(24)28)23(30)12-13-29-21-7-5-6-18(14-21)8-9-19-15-25(32-2)27(34-4)26(16-19)33-3/h5-17,29H,1-4H3.

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

1-(3-fluoro-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one has a molecular weight of 463.51 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-fluoro-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one is sourced from PubChem (CID 154345209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).