(2R)-2-[5-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one

C37H49N3O7 — CID 118715443

About (2R)-2-[5-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one

(2R)-2-[5-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one (PubChem CID 118715443) has the molecular formula C37H49N3O7 and a molecular weight of 647.81 g/mol. Its IUPAC name is (2R)-2-[5-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one.

Molecular Properties

• Compound Name: (2R)-2-[5-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one
• PubChem CID: 118715443
• Molecular Formula: C37H49N3O7
• Molecular Weight: 647.81 g/mol
• Exact Mass: 647.36
• IUPAC Name: (2R)-2-[5-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one
• SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCCCCCCc1cn(CCCCC[C@@H]2CC=CC(=O)O2)nn1
• InChI: InChI=1S/C37H49N3O7/c1-42-32-21-20-28(18-19-29-25-34(43-2)37(45-4)35(26-29)44-3)24-33(32)46-23-12-7-5-6-9-14-30-27-40(39-38-30)22-11-8-10-15-31-16-13-17-36(41)47-31/h13,17-21,24-27,31H,5-12,14-16,22-23H2,1-4H3/b19-18-/t31-/m1/s1
• InChIKey: LDXKFKBNGUVBQH-HBROMHOHSA-N
• XLogP: 7.49
• TPSA: 103.16 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.81
LogP ≤ 5	7.49
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-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one?

The IUPAC name of (2R)-2-[5-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one (CID 118715443) is (2R)-2-[5-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one.

What is the SMILES notation for (2R)-2-[5-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one?

The canonical SMILES for (2R)-2-[5-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one is COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCCCCCCc1cn(CCCCC[C@@H]2CC=CC(=O)O2)nn1.

What is the InChIKey of (2R)-2-[5-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one?

The InChIKey is LDXKFKBNGUVBQH-HBROMHOHSA-N. The full InChI is InChI=1S/C37H49N3O7/c1-42-32-21-20-28(18-19-29-25-34(43-2)37(45-4)35(26-29)44-3)24-33(32)46-23-12-7-5-6-9-14-30-27-40(39-38-30)22-11-8-10-15-31-16-13-17-36(41)47-31/h13,17-21,24-27,31H,5-12,14-16,22-23H2,1-4H3/b19-18-/t31-/m1/s1.

What are the key properties of (2R)-2-[5-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one?

(2R)-2-[5-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one has a molecular weight of 647.81 g/mol, XLogP of 7.49, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[5-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 118715443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).