3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-phenylpropan-1-one

C27H26FNO5 — CID 123184014

About 3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-phenylpropan-1-one

3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-phenylpropan-1-one (PubChem CID 123184014) has the molecular formula C27H26FNO5 and a molecular weight of 463.51 g/mol. Its IUPAC name is 3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-phenylpropan-1-one.

Molecular Properties

• Compound Name: 3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-phenylpropan-1-one
• PubChem CID: 123184014
• Molecular Formula: C27H26FNO5
• Molecular Weight: 463.51 g/mol
• Exact Mass: 463.18
• IUPAC Name: 3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-phenylpropan-1-one
• SMILES: COc1cc(/C=C\c2cc(F)c(OC)c(/N=C/CC(=O)c3ccccc3)c2)cc(OC)c1OC
• InChI: InChI=1S/C27H26FNO5/c1-31-24-16-19(17-25(32-2)27(24)34-4)11-10-18-14-21(28)26(33-3)22(15-18)29-13-12-23(30)20-8-6-5-7-9-20/h5-11,13-17H,12H2,1-4H3/b11-10-,29-13+
• InChIKey: NRJKHOPMAPNZHS-RMWAJPQQSA-N
• XLogP: 6.01
• TPSA: 66.35 Ų
• 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	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-phenylpropan-1-one?

The IUPAC name of 3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-phenylpropan-1-one (CID 123184014) is 3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-phenylpropan-1-one.

What is the SMILES notation for 3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-phenylpropan-1-one?

The canonical SMILES for 3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-phenylpropan-1-one is COc1cc(/C=C\c2cc(F)c(OC)c(/N=C/CC(=O)c3ccccc3)c2)cc(OC)c1OC.

What is the InChIKey of 3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-phenylpropan-1-one?

The InChIKey is NRJKHOPMAPNZHS-RMWAJPQQSA-N. The full InChI is InChI=1S/C27H26FNO5/c1-31-24-16-19(17-25(32-2)27(24)34-4)11-10-18-14-21(28)26(33-3)22(15-18)29-13-12-23(30)20-8-6-5-7-9-20/h5-11,13-17H,12H2,1-4H3/b11-10-,29-13+.

What are the key properties of 3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-phenylpropan-1-one?

3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-phenylpropan-1-one has a molecular weight of 463.51 g/mol, XLogP of 6.01, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-phenylpropan-1-one is sourced from PubChem (CID 123184014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).