(E)-3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide

C28H29NO7 — CID 135359579

About (E)-3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide (PubChem CID 135359579) has the molecular formula C28H29NO7 and a molecular weight of 491.54 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
• PubChem CID: 135359579
• Molecular Formula: C28H29NO7
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.19
• IUPAC Name: (E)-3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)Nc2cc(C=Cc3cc(OC)c(OC)c(OC)c3)ccc2O)cc1OC
• InChI: InChI=1S/C28H29NO7/c1-32-23-12-9-19(15-24(23)33-2)10-13-27(31)29-21-14-18(8-11-22(21)30)6-7-20-16-25(34-3)28(36-5)26(17-20)35-4/h6-17,30H,1-5H3,(H,29,31)/b7-6?,13-10+
• InChIKey: FXJXPFYMYQZHBH-ZAWWDXNVSA-N
• XLogP: 5.26
• TPSA: 95.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', '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 (E)-3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide (CID 135359579) is (E)-3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cc(C=Cc3cc(OC)c(OC)c(OC)c3)ccc2O)cc1OC.

What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?

The InChIKey is FXJXPFYMYQZHBH-ZAWWDXNVSA-N. The full InChI is InChI=1S/C28H29NO7/c1-32-23-12-9-19(15-24(23)33-2)10-13-27(31)29-21-14-18(8-11-22(21)30)6-7-20-16-25(34-3)28(36-5)26(17-20)35-4/h6-17,30H,1-5H3,(H,29,31)/b7-6?,13-10+.

What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?

(E)-3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide has a molecular weight of 491.54 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide is sourced from PubChem (CID 135359579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).