(E,2S)-7-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide

C27H43NO5 — CID 59326294

About (E,2S)-7-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide

(E,2S)-7-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide (PubChem CID 59326294) has the molecular formula C27H43NO5 and a molecular weight of 464.66 g/mol. Its IUPAC name is (E,2S)-7-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide.

Molecular Properties

• Compound Name: (E,2S)-7-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide
• PubChem CID: 59326294
• Molecular Formula: C27H43NO5
• Molecular Weight: 464.66 g/mol
• Exact Mass: 464.33
• IUPAC Name: (E,2S)-7-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide
• SMILES: [2H]C([2H])([2H])Oc1ccc(C(=O)C(C/C=C/C[C@H](C(=O)N(C)C)C(C)C)C(C)C)cc1OCCCOC
• InChI: InChI=1S/C27H43NO5/c1-19(2)22(12-9-10-13-23(20(3)4)27(30)28(5)6)26(29)21-14-15-24(32-8)25(18-21)33-17-11-16-31-7/h9-10,14-15,18-20,22-23H,11-13,16-17H2,1-8H3/b10-9+/t22?,23-/m0/s1/i8D3
• InChIKey: PCTZESLLYBXSOK-RXXFSKKVSA-N
• XLogP: 5.26
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.66
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,2S)-7-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide?

The IUPAC name of (E,2S)-7-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide (CID 59326294) is (E,2S)-7-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide.

What is the SMILES notation for (E,2S)-7-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide?

The canonical SMILES for (E,2S)-7-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide is [2H]C([2H])([2H])Oc1ccc(C(=O)C(C/C=C/C[C@H](C(=O)N(C)C)C(C)C)C(C)C)cc1OCCCOC.

What is the InChIKey of (E,2S)-7-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide?

The InChIKey is PCTZESLLYBXSOK-RXXFSKKVSA-N. The full InChI is InChI=1S/C27H43NO5/c1-19(2)22(12-9-10-13-23(20(3)4)27(30)28(5)6)26(29)21-14-15-24(32-8)25(18-21)33-17-11-16-31-7/h9-10,14-15,18-20,22-23H,11-13,16-17H2,1-8H3/b10-9+/t22?,23-/m0/s1/i8D3.

What are the key properties of (E,2S)-7-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide?

(E,2S)-7-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide has a molecular weight of 464.66 g/mol, XLogP of 5.26, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S)-7-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide is sourced from PubChem (CID 59326294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).