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

C28H29NO6 — CID 123737865

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

3-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-phenylpropan-1-one (PubChem CID 123737865) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is 3-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-phenylpropan-1-one.

Molecular Properties

• Compound Name: 3-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-phenylpropan-1-one
• PubChem CID: 123737865
• Molecular Formula: C28H29NO6
• Molecular Weight: 475.54 g/mol
• Exact Mass: 475.20
• IUPAC Name: 3-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-phenylpropan-1-one
• SMILES: COc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc(/N=C/CC(=O)c2ccccc2)c1OC
• InChI: InChI=1S/C28H29NO6/c1-31-24-16-19(11-12-20-17-25(32-2)28(35-5)26(18-20)33-3)15-22(27(24)34-4)29-14-13-23(30)21-9-7-6-8-10-21/h6-12,14-18H,13H2,1-5H3/b12-11-,29-14+
• InChIKey: RHESBEZXNPMWTO-VFMXJPGGSA-N
• XLogP: 5.88
• TPSA: 75.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.54
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 3-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-phenylpropan-1-one (CID 123737865) is 3-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-phenylpropan-1-one.

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

The canonical SMILES for 3-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-phenylpropan-1-one is COc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc(/N=C/CC(=O)c2ccccc2)c1OC.

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

The InChIKey is RHESBEZXNPMWTO-VFMXJPGGSA-N. The full InChI is InChI=1S/C28H29NO6/c1-31-24-16-19(11-12-20-17-25(32-2)28(35-5)26(18-20)33-3)15-22(27(24)34-4)29-14-13-23(30)21-9-7-6-8-10-21/h6-12,14-18H,13H2,1-5H3/b12-11-,29-14+.

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

3-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-phenylpropan-1-one has a molecular weight of 475.54 g/mol, XLogP of 5.88, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-phenylpropan-1-one is sourced from PubChem (CID 123737865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).