[3-[4-[2-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-2-yloxypropoxy]phenyl]phenoxy]-1-naphthalen-2-yloxypropyl] 2-methylprop-2-enoate

C46H42O8 — CID 141224421

About [3-[4-[2-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-2-yloxypropoxy]phenyl]phenoxy]-1-naphthalen-2-yloxypropyl] 2-methylprop-2-enoate

[3-[4-[2-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-2-yloxypropoxy]phenyl]phenoxy]-1-naphthalen-2-yloxypropyl] 2-methylprop-2-enoate (PubChem CID 141224421) has the molecular formula C46H42O8 and a molecular weight of 722.83 g/mol. Its IUPAC name is [3-[4-[2-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-2-yloxypropoxy]phenyl]phenoxy]-1-naphthalen-2-yloxypropyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3-[4-[2-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-2-yloxypropoxy]phenyl]phenoxy]-1-naphthalen-2-yloxypropyl] 2-methylprop-2-enoate
• PubChem CID: 141224421
• Molecular Formula: C46H42O8
• Molecular Weight: 722.83 g/mol
• Exact Mass: 722.29
• IUPAC Name: [3-[4-[2-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-2-yloxypropoxy]phenyl]phenoxy]-1-naphthalen-2-yloxypropyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC(CCOc1ccc(-c2ccccc2OCCC(OC(=O)C(=C)C)Oc2ccc3ccccc3c2)cc1)Oc1ccc2ccccc2c1
• InChI: InChI=1S/C46H42O8/c1-31(2)45(47)53-43(51-39-23-17-33-11-5-7-13-36(33)29-39)25-27-49-38-21-19-35(20-22-38)41-15-9-10-16-42(41)50-28-26-44(54-46(48)32(3)4)52-40-24-18-34-12-6-8-14-37(34)30-40/h5-24,29-30,43-44H,1,3,25-28H2,2,4H3
• InChIKey: NFBPBIAORPMSAN-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.83
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[4-[2-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-2-yloxypropoxy]phenyl]phenoxy]-1-naphthalen-2-yloxypropyl] 2-methylprop-2-enoate?

The IUPAC name of [3-[4-[2-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-2-yloxypropoxy]phenyl]phenoxy]-1-naphthalen-2-yloxypropyl] 2-methylprop-2-enoate (CID 141224421) is [3-[4-[2-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-2-yloxypropoxy]phenyl]phenoxy]-1-naphthalen-2-yloxypropyl] 2-methylprop-2-enoate.

What is the SMILES notation for [3-[4-[2-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-2-yloxypropoxy]phenyl]phenoxy]-1-naphthalen-2-yloxypropyl] 2-methylprop-2-enoate?

The canonical SMILES for [3-[4-[2-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-2-yloxypropoxy]phenyl]phenoxy]-1-naphthalen-2-yloxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCOc1ccc(-c2ccccc2OCCC(OC(=O)C(=C)C)Oc2ccc3ccccc3c2)cc1)Oc1ccc2ccccc2c1.

What is the InChIKey of [3-[4-[2-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-2-yloxypropoxy]phenyl]phenoxy]-1-naphthalen-2-yloxypropyl] 2-methylprop-2-enoate?

The InChIKey is NFBPBIAORPMSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42O8/c1-31(2)45(47)53-43(51-39-23-17-33-11-5-7-13-36(33)29-39)25-27-49-38-21-19-35(20-22-38)41-15-9-10-16-42(41)50-28-26-44(54-46(48)32(3)4)52-40-24-18-34-12-6-8-14-37(34)30-40/h5-24,29-30,43-44H,1,3,25-28H2,2,4H3.

What are the key properties of [3-[4-[2-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-2-yloxypropoxy]phenyl]phenoxy]-1-naphthalen-2-yloxypropyl] 2-methylprop-2-enoate?

[3-[4-[2-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-2-yloxypropoxy]phenyl]phenoxy]-1-naphthalen-2-yloxypropyl] 2-methylprop-2-enoate has a molecular weight of 722.83 g/mol, XLogP of 10.25, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-2-yloxypropoxy]phenyl]phenoxy]-1-naphthalen-2-yloxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 141224421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).