[3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate

C41H40O9 — CID 141224397

About [3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate

[3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate (PubChem CID 141224397) has the molecular formula C41H40O9 and a molecular weight of 676.76 g/mol. Its IUPAC name is [3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate
• PubChem CID: 141224397
• Molecular Formula: C41H40O9
• Molecular Weight: 676.76 g/mol
• Exact Mass: 676.27
• IUPAC Name: [3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC(CCOc1cc(OC)cc(OCCC(OC(=O)C(=C)C)Oc2cccc3ccccc23)c1)Oc1cccc2ccccc12
• InChI: InChI=1S/C41H40O9/c1-27(2)40(42)49-38(47-36-18-10-14-29-12-6-8-16-34(29)36)20-22-45-32-24-31(44-5)25-33(26-32)46-23-21-39(50-41(43)28(3)4)48-37-19-11-15-30-13-7-9-17-35(30)37/h6-19,24-26,38-39H,1,3,20-23H2,2,4-5H3
• InChIKey: JHBKESDHWFMVPR-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.76
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate?

The IUPAC name of [3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate (CID 141224397) is [3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate.

What is the SMILES notation for [3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate?

The canonical SMILES for [3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCOc1cc(OC)cc(OCCC(OC(=O)C(=C)C)Oc2cccc3ccccc23)c1)Oc1cccc2ccccc12.

What is the InChIKey of [3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate?

The InChIKey is JHBKESDHWFMVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40O9/c1-27(2)40(42)49-38(47-36-18-10-14-29-12-6-8-16-34(29)36)20-22-45-32-24-31(44-5)25-33(26-32)46-23-21-39(50-41(43)28(3)4)48-37-19-11-15-30-13-7-9-17-35(30)37/h6-19,24-26,38-39H,1,3,20-23H2,2,4-5H3.

What are the key properties of [3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate?

[3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate has a molecular weight of 676.76 g/mol, XLogP of 8.59, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 141224397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).