(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-N-[3-(trifluoromethoxy)phenyl]nona-2,4,6,8-tetraenamide

C28H30F3NO3 — CID 87125006

About (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-N-[3-(trifluoromethoxy)phenyl]nona-2,4,6,8-tetraenamide

(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-N-[3-(trifluoromethoxy)phenyl]nona-2,4,6,8-tetraenamide (PubChem CID 87125006) has the molecular formula C28H30F3NO3 and a molecular weight of 485.55 g/mol. Its IUPAC name is (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-N-[3-(trifluoromethoxy)phenyl]nona-2,4,6,8-tetraenamide.

Molecular Properties

• Compound Name: (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-N-[3-(trifluoromethoxy)phenyl]nona-2,4,6,8-tetraenamide
• PubChem CID: 87125006
• Molecular Formula: C28H30F3NO3
• Molecular Weight: 485.55 g/mol
• Exact Mass: 485.22
• IUPAC Name: (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-N-[3-(trifluoromethoxy)phenyl]nona-2,4,6,8-tetraenamide
• SMILES: COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2cccc(OC(F)(F)F)c2)c(C)c1C
• InChI: InChI=1S/C28H30F3NO3/c1-18(13-14-25-20(3)16-26(34-6)22(5)21(25)4)9-7-10-19(2)15-27(33)32-23-11-8-12-24(17-23)35-28(29,30)31/h7-17H,1-6H3,(H,32,33)/b10-7+,14-13+,18-9+,19-15+
• InChIKey: LZVFVMFYXLMYFC-QYKWGFQXSA-N
• XLogP: 7.62
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.55
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-N-[3-(trifluoromethoxy)phenyl]nona-2,4,6,8-tetraenamide?

The IUPAC name of (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-N-[3-(trifluoromethoxy)phenyl]nona-2,4,6,8-tetraenamide (CID 87125006) is (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-N-[3-(trifluoromethoxy)phenyl]nona-2,4,6,8-tetraenamide.

What is the SMILES notation for (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-N-[3-(trifluoromethoxy)phenyl]nona-2,4,6,8-tetraenamide?

The canonical SMILES for (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-N-[3-(trifluoromethoxy)phenyl]nona-2,4,6,8-tetraenamide is COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2cccc(OC(F)(F)F)c2)c(C)c1C.

What is the InChIKey of (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-N-[3-(trifluoromethoxy)phenyl]nona-2,4,6,8-tetraenamide?

The InChIKey is LZVFVMFYXLMYFC-QYKWGFQXSA-N. The full InChI is InChI=1S/C28H30F3NO3/c1-18(13-14-25-20(3)16-26(34-6)22(5)21(25)4)9-7-10-19(2)15-27(33)32-23-11-8-12-24(17-23)35-28(29,30)31/h7-17H,1-6H3,(H,32,33)/b10-7+,14-13+,18-9+,19-15+.

What are the key properties of (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-N-[3-(trifluoromethoxy)phenyl]nona-2,4,6,8-tetraenamide?

(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-N-[3-(trifluoromethoxy)phenyl]nona-2,4,6,8-tetraenamide has a molecular weight of 485.55 g/mol, XLogP of 7.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-N-[3-(trifluoromethoxy)phenyl]nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 87125006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).