(2R)-2-[5-[4-[10-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]decyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one

C40H55N3O7 — CID 118715444

About (2R)-2-[5-[4-[10-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]decyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one

(2R)-2-[5-[4-[10-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]decyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one (PubChem CID 118715444) has the molecular formula C40H55N3O7 and a molecular weight of 689.89 g/mol. Its IUPAC name is (2R)-2-[5-[4-[10-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]decyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one.

Molecular Properties

• Compound Name: (2R)-2-[5-[4-[10-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]decyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one
• PubChem CID: 118715444
• Molecular Formula: C40H55N3O7
• Molecular Weight: 689.89 g/mol
• Exact Mass: 689.40
• IUPAC Name: (2R)-2-[5-[4-[10-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]decyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one
• SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCCCCCCCCCc1cn(CCCCC[C@@H]2CC=CC(=O)O2)nn1
• InChI: InChI=1S/C40H55N3O7/c1-45-35-24-23-31(21-22-32-28-37(46-2)40(48-4)38(29-32)47-3)27-36(35)49-26-15-10-8-6-5-7-9-12-17-33-30-43(42-41-33)25-14-11-13-18-34-19-16-20-39(44)50-34/h16,20-24,27-30,34H,5-15,17-19,25-26H2,1-4H3/b22-21-/t34-/m1/s1
• InChIKey: ZPHKSPALGCIOKJ-RCIXHEQVSA-N
• XLogP: 8.66
• TPSA: 103.16 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.89
LogP ≤ 5	8.66
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 (2R)-2-[5-[4-[10-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]decyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one?

The IUPAC name of (2R)-2-[5-[4-[10-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]decyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one (CID 118715444) is (2R)-2-[5-[4-[10-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]decyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one.

What is the SMILES notation for (2R)-2-[5-[4-[10-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]decyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one?

The canonical SMILES for (2R)-2-[5-[4-[10-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]decyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one is COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCCCCCCCCCc1cn(CCCCC[C@@H]2CC=CC(=O)O2)nn1.

What is the InChIKey of (2R)-2-[5-[4-[10-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]decyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one?

The InChIKey is ZPHKSPALGCIOKJ-RCIXHEQVSA-N. The full InChI is InChI=1S/C40H55N3O7/c1-45-35-24-23-31(21-22-32-28-37(46-2)40(48-4)38(29-32)47-3)27-36(35)49-26-15-10-8-6-5-7-9-12-17-33-30-43(42-41-33)25-14-11-13-18-34-19-16-20-39(44)50-34/h16,20-24,27-30,34H,5-15,17-19,25-26H2,1-4H3/b22-21-/t34-/m1/s1.

What are the key properties of (2R)-2-[5-[4-[10-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]decyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one?

(2R)-2-[5-[4-[10-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]decyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one has a molecular weight of 689.89 g/mol, XLogP of 8.66, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[5-[4-[10-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]decyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 118715444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).