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

C28H28FNO7 — CID 154202208

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

1-(3-fluoro-4-methoxyphenyl)-3-[4-hydroxy-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one (PubChem CID 154202208) has the molecular formula C28H28FNO7 and a molecular weight of 509.53 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-3-[4-hydroxy-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-(3-fluoro-4-methoxyphenyl)-3-[4-hydroxy-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
• PubChem CID: 154202208
• Molecular Formula: C28H28FNO7
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.18
• IUPAC Name: 1-(3-fluoro-4-methoxyphenyl)-3-[4-hydroxy-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
• SMILES: COc1cc(NC=CC(=O)c2ccc(OC)c(F)c2)c(C=Cc2cc(OC)c(OC)c(OC)c2)cc1O
• InChI: InChI=1S/C28H28FNO7/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/h6-16,30,32H,1-5H3
• InChIKey: WRKDEFWVNPQLPO-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 95.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', '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-(3-fluoro-4-methoxyphenyl)-3-[4-hydroxy-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?

The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-3-[4-hydroxy-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one (CID 154202208) is 1-(3-fluoro-4-methoxyphenyl)-3-[4-hydroxy-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one.

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

The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-3-[4-hydroxy-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one is COc1cc(NC=CC(=O)c2ccc(OC)c(F)c2)c(C=Cc2cc(OC)c(OC)c(OC)c2)cc1O.

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

The InChIKey is WRKDEFWVNPQLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO7/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/h6-16,30,32H,1-5H3.

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

1-(3-fluoro-4-methoxyphenyl)-3-[4-hydroxy-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one has a molecular weight of 509.53 g/mol, XLogP of 5.55, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-fluoro-4-methoxyphenyl)-3-[4-hydroxy-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one is sourced from PubChem (CID 154202208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).