(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]prop-2-enamide

C25H20F3N3O4 — CID 72710599

About (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]prop-2-enamide

(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]prop-2-enamide (PubChem CID 72710599) has the molecular formula C25H20F3N3O4 and a molecular weight of 483.45 g/mol. Its IUPAC name is (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]prop-2-enamide
• PubChem CID: 72710599
• Molecular Formula: C25H20F3N3O4
• Molecular Weight: 483.45 g/mol
• Exact Mass: 483.14
• IUPAC Name: (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)Nc2ccccc2OCc2ccc(C3(C(F)(F)F)N=N3)cc2)cc1O
• InChI: InChI=1S/C25H20F3N3O4/c1-34-22-12-8-16(14-20(22)32)9-13-23(33)29-19-4-2-3-5-21(19)35-15-17-6-10-18(11-7-17)24(30-31-24)25(26,27)28/h2-14,32H,15H2,1H3,(H,29,33)/b13-9+
• InChIKey: PSKSDXVMMSWUBI-UKTHLTGXSA-N
• XLogP: 5.81
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.45
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]prop-2-enamide (CID 72710599) is (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccccc2OCc2ccc(C3(C(F)(F)F)N=N3)cc2)cc1O.

What is the InChIKey of (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]prop-2-enamide?

The InChIKey is PSKSDXVMMSWUBI-UKTHLTGXSA-N. The full InChI is InChI=1S/C25H20F3N3O4/c1-34-22-12-8-16(14-20(22)32)9-13-23(33)29-19-4-2-3-5-21(19)35-15-17-6-10-18(11-7-17)24(30-31-24)25(26,27)28/h2-14,32H,15H2,1H3,(H,29,33)/b13-9+.

What are the key properties of (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]prop-2-enamide?

(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]prop-2-enamide has a molecular weight of 483.45 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 72710599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).