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

C29H28F3NO6 — CID 135359940

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

(E)-N-[2,3-dimethoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 135359940) has the molecular formula C29H28F3NO6 and a molecular weight of 543.54 g/mol. Its IUPAC name is (E)-N-[2,3-dimethoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2,3-dimethoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 135359940
• Molecular Formula: C29H28F3NO6
• Molecular Weight: 543.54 g/mol
• Exact Mass: 543.19
• IUPAC Name: (E)-N-[2,3-dimethoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: COc1cc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc(NC(=O)/C=C/c2ccc(C(F)(F)F)cc2)c1OC
• InChI: InChI=1S/C29H28F3NO6/c1-35-23-15-19(6-7-20-16-24(36-2)28(39-5)25(17-20)37-3)14-22(27(23)38-4)33-26(34)13-10-18-8-11-21(12-9-18)29(30,31)32/h6-17H,1-5H3,(H,33,34)/b7-6+,13-10+
• InChIKey: JQQJLMZDBROWAF-FCXQYMQBSA-N
• XLogP: 6.57
• TPSA: 75.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.54
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
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)-N-[2,3-dimethoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[2,3-dimethoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 135359940) is (E)-N-[2,3-dimethoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-N-[2,3-dimethoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is COc1cc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc(NC(=O)/C=C/c2ccc(C(F)(F)F)cc2)c1OC.

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

The InChIKey is JQQJLMZDBROWAF-FCXQYMQBSA-N. The full InChI is InChI=1S/C29H28F3NO6/c1-35-23-15-19(6-7-20-16-24(36-2)28(39-5)25(17-20)37-3)14-22(27(23)38-4)33-26(34)13-10-18-8-11-21(12-9-18)29(30,31)32/h6-17H,1-5H3,(H,33,34)/b7-6+,13-10+.

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

(E)-N-[2,3-dimethoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 543.54 g/mol, XLogP of 6.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2,3-dimethoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 135359940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).