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

C27H25F2NO6 — CID 135359793

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

(E)-3-(3,4-difluorophenyl)-N-[3-hydroxy-2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide (PubChem CID 135359793) has the molecular formula C27H25F2NO6 and a molecular weight of 497.49 g/mol. Its IUPAC name is (E)-3-(3,4-difluorophenyl)-N-[3-hydroxy-2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3,4-difluorophenyl)-N-[3-hydroxy-2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
• PubChem CID: 135359793
• Molecular Formula: C27H25F2NO6
• Molecular Weight: 497.49 g/mol
• Exact Mass: 497.16
• IUPAC Name: (E)-3-(3,4-difluorophenyl)-N-[3-hydroxy-2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
• SMILES: COc1cc(/C=C/c2cc(O)c(OC)c(NC(=O)/C=C/c3ccc(F)c(F)c3)c2)cc(OC)c1OC
• InChI: InChI=1S/C27H25F2NO6/c1-33-23-14-18(15-24(34-2)27(23)36-4)6-5-17-12-21(26(35-3)22(31)13-17)30-25(32)10-8-16-7-9-19(28)20(29)11-16/h5-15,31H,1-4H3,(H,30,32)/b6-5+,10-8+
• InChIKey: KXFVEDJUOWAPQO-FTKIWFIZSA-N
• XLogP: 5.53
• TPSA: 86.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.49
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
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 (E)-3-(3,4-difluorophenyl)-N-[3-hydroxy-2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-(3,4-difluorophenyl)-N-[3-hydroxy-2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide (CID 135359793) is (E)-3-(3,4-difluorophenyl)-N-[3-hydroxy-2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-(3,4-difluorophenyl)-N-[3-hydroxy-2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide is COc1cc(/C=C/c2cc(O)c(OC)c(NC(=O)/C=C/c3ccc(F)c(F)c3)c2)cc(OC)c1OC.

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

The InChIKey is KXFVEDJUOWAPQO-FTKIWFIZSA-N. The full InChI is InChI=1S/C27H25F2NO6/c1-33-23-14-18(15-24(34-2)27(23)36-4)6-5-17-12-21(26(35-3)22(31)13-17)30-25(32)10-8-16-7-9-19(28)20(29)11-16/h5-15,31H,1-4H3,(H,30,32)/b6-5+,10-8+.

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

(E)-3-(3,4-difluorophenyl)-N-[3-hydroxy-2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide has a molecular weight of 497.49 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,4-difluorophenyl)-N-[3-hydroxy-2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide is sourced from PubChem (CID 135359793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).