(2S)-2-[5-[4-[3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one

C33H41N3O7 — CID 118715446

About (2S)-2-[5-[4-[3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one

(2S)-2-[5-[4-[3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one (PubChem CID 118715446) has the molecular formula C33H41N3O7 and a molecular weight of 591.71 g/mol. Its IUPAC name is (2S)-2-[5-[4-[3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one.

Molecular Properties

• Compound Name: (2S)-2-[5-[4-[3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one
• PubChem CID: 118715446
• Molecular Formula: C33H41N3O7
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.29
• IUPAC Name: (2S)-2-[5-[4-[3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one
• SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCCc1cn(CCCCC[C@H]2CC=CC(=O)O2)nn1
• InChI: InChI=1S/C33H41N3O7/c1-38-28-17-16-24(14-15-25-21-30(39-2)33(41-4)31(22-25)40-3)20-29(28)42-19-9-10-26-23-36(35-34-26)18-7-5-6-11-27-12-8-13-32(37)43-27/h8,13-17,20-23,27H,5-7,9-12,18-19H2,1-4H3/b15-14-/t27-/m0/s1
• InChIKey: FLUNYGWGJILVLW-CRAWXWEASA-N
• XLogP: 5.93
• TPSA: 103.16 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[4-[3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one?

The IUPAC name of (2S)-2-[5-[4-[3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one (CID 118715446) is (2S)-2-[5-[4-[3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one.

What is the SMILES notation for (2S)-2-[5-[4-[3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one?

The canonical SMILES for (2S)-2-[5-[4-[3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one is COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCCc1cn(CCCCC[C@H]2CC=CC(=O)O2)nn1.

What is the InChIKey of (2S)-2-[5-[4-[3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one?

The InChIKey is FLUNYGWGJILVLW-CRAWXWEASA-N. The full InChI is InChI=1S/C33H41N3O7/c1-38-28-17-16-24(14-15-25-21-30(39-2)33(41-4)31(22-25)40-3)20-29(28)42-19-9-10-26-23-36(35-34-26)18-7-5-6-11-27-12-8-13-32(37)43-27/h8,13-17,20-23,27H,5-7,9-12,18-19H2,1-4H3/b15-14-/t27-/m0/s1.

What are the key properties of (2S)-2-[5-[4-[3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one?

(2S)-2-[5-[4-[3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one has a molecular weight of 591.71 g/mol, XLogP of 5.93, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-[4-[3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 118715446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).