3-[4-[3-(2-methyl-3-naphthalen-1-yloxyprop-2-enoyl)oxypropoxy]phenoxy]propyl 2-methyl-3-naphthalen-1-yloxyprop-2-enoate

C40H38O8 — CID 68949382

About 3-[4-[3-(2-methyl-3-naphthalen-1-yloxyprop-2-enoyl)oxypropoxy]phenoxy]propyl 2-methyl-3-naphthalen-1-yloxyprop-2-enoate

3-[4-[3-(2-methyl-3-naphthalen-1-yloxyprop-2-enoyl)oxypropoxy]phenoxy]propyl 2-methyl-3-naphthalen-1-yloxyprop-2-enoate (PubChem CID 68949382) has the molecular formula C40H38O8 and a molecular weight of 646.74 g/mol. Its IUPAC name is 3-[4-[3-(2-methyl-3-naphthalen-1-yloxyprop-2-enoyl)oxypropoxy]phenoxy]propyl 2-methyl-3-naphthalen-1-yloxyprop-2-enoate.

Molecular Properties

• Compound Name: 3-[4-[3-(2-methyl-3-naphthalen-1-yloxyprop-2-enoyl)oxypropoxy]phenoxy]propyl 2-methyl-3-naphthalen-1-yloxyprop-2-enoate
• PubChem CID: 68949382
• Molecular Formula: C40H38O8
• Molecular Weight: 646.74 g/mol
• Exact Mass: 646.26
• IUPAC Name: 3-[4-[3-(2-methyl-3-naphthalen-1-yloxyprop-2-enoyl)oxypropoxy]phenoxy]propyl 2-methyl-3-naphthalen-1-yloxyprop-2-enoate
• SMILES: CC(=COc1cccc2ccccc12)C(=O)OCCCOc1ccc(OCCCOC(=O)C(C)=COc2cccc3ccccc23)cc1
• InChI: InChI=1S/C40H38O8/c1-29(27-47-37-17-7-13-31-11-3-5-15-35(31)37)39(41)45-25-9-23-43-33-19-21-34(22-20-33)44-24-10-26-46-40(42)30(2)28-48-38-18-8-14-32-12-4-6-16-36(32)38/h3-8,11-22,27-28H,9-10,23-26H2,1-2H3
• InChIKey: NGYLDTVHNRAGEW-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.74
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2-methyl-3-naphthalen-1-yloxyprop-2-enoyl)oxypropoxy]phenoxy]propyl 2-methyl-3-naphthalen-1-yloxyprop-2-enoate?

The IUPAC name of 3-[4-[3-(2-methyl-3-naphthalen-1-yloxyprop-2-enoyl)oxypropoxy]phenoxy]propyl 2-methyl-3-naphthalen-1-yloxyprop-2-enoate (CID 68949382) is 3-[4-[3-(2-methyl-3-naphthalen-1-yloxyprop-2-enoyl)oxypropoxy]phenoxy]propyl 2-methyl-3-naphthalen-1-yloxyprop-2-enoate.

What is the SMILES notation for 3-[4-[3-(2-methyl-3-naphthalen-1-yloxyprop-2-enoyl)oxypropoxy]phenoxy]propyl 2-methyl-3-naphthalen-1-yloxyprop-2-enoate?

The canonical SMILES for 3-[4-[3-(2-methyl-3-naphthalen-1-yloxyprop-2-enoyl)oxypropoxy]phenoxy]propyl 2-methyl-3-naphthalen-1-yloxyprop-2-enoate is CC(=COc1cccc2ccccc12)C(=O)OCCCOc1ccc(OCCCOC(=O)C(C)=COc2cccc3ccccc23)cc1.

What is the InChIKey of 3-[4-[3-(2-methyl-3-naphthalen-1-yloxyprop-2-enoyl)oxypropoxy]phenoxy]propyl 2-methyl-3-naphthalen-1-yloxyprop-2-enoate?

The InChIKey is NGYLDTVHNRAGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38O8/c1-29(27-47-37-17-7-13-31-11-3-5-15-35(31)37)39(41)45-25-9-23-43-33-19-21-34(22-20-33)44-24-10-26-46-40(42)30(2)28-48-38-18-8-14-32-12-4-6-16-36(32)38/h3-8,11-22,27-28H,9-10,23-26H2,1-2H3.

What are the key properties of 3-[4-[3-(2-methyl-3-naphthalen-1-yloxyprop-2-enoyl)oxypropoxy]phenoxy]propyl 2-methyl-3-naphthalen-1-yloxyprop-2-enoate?

3-[4-[3-(2-methyl-3-naphthalen-1-yloxyprop-2-enoyl)oxypropoxy]phenoxy]propyl 2-methyl-3-naphthalen-1-yloxyprop-2-enoate has a molecular weight of 646.74 g/mol, XLogP of 8.58, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(2-methyl-3-naphthalen-1-yloxyprop-2-enoyl)oxypropoxy]phenoxy]propyl 2-methyl-3-naphthalen-1-yloxyprop-2-enoate is sourced from PubChem (CID 68949382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).