[4-[6-[2-[3,4-di(prop-2-enoyloxy)phenoxy]ethoxy]naphthalen-2-yl]-3-methoxyphenyl] 2-methylprop-2-enoate

C35H30O9 — CID 122424873

About [4-[6-[2-[3,4-di(prop-2-enoyloxy)phenoxy]ethoxy]naphthalen-2-yl]-3-methoxyphenyl] 2-methylprop-2-enoate

[4-[6-[2-[3,4-di(prop-2-enoyloxy)phenoxy]ethoxy]naphthalen-2-yl]-3-methoxyphenyl] 2-methylprop-2-enoate (PubChem CID 122424873) has the molecular formula C35H30O9 and a molecular weight of 594.62 g/mol. Its IUPAC name is [4-[6-[2-[3,4-di(prop-2-enoyloxy)phenoxy]ethoxy]naphthalen-2-yl]-3-methoxyphenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[6-[2-[3,4-di(prop-2-enoyloxy)phenoxy]ethoxy]naphthalen-2-yl]-3-methoxyphenyl] 2-methylprop-2-enoate
• PubChem CID: 122424873
• Molecular Formula: C35H30O9
• Molecular Weight: 594.62 g/mol
• Exact Mass: 594.19
• IUPAC Name: [4-[6-[2-[3,4-di(prop-2-enoyloxy)phenoxy]ethoxy]naphthalen-2-yl]-3-methoxyphenyl] 2-methylprop-2-enoate
• SMILES: C=CC(=O)Oc1ccc(OCCOc2ccc3cc(-c4ccc(OC(=O)C(=C)C)cc4OC)ccc3c2)cc1OC(=O)C=C
• InChI: InChI=1S/C35H30O9/c1-6-33(36)43-30-15-13-27(20-32(30)44-34(37)7-2)41-17-16-40-26-11-10-23-18-25(9-8-24(23)19-26)29-14-12-28(21-31(29)39-5)42-35(38)22(3)4/h6-15,18-21H,1-3,16-17H2,4-5H3
• InChIKey: SNYGJNUVPPTFSH-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.62
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[6-[2-[3,4-di(prop-2-enoyloxy)phenoxy]ethoxy]naphthalen-2-yl]-3-methoxyphenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[6-[2-[3,4-di(prop-2-enoyloxy)phenoxy]ethoxy]naphthalen-2-yl]-3-methoxyphenyl] 2-methylprop-2-enoate (CID 122424873) is [4-[6-[2-[3,4-di(prop-2-enoyloxy)phenoxy]ethoxy]naphthalen-2-yl]-3-methoxyphenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[6-[2-[3,4-di(prop-2-enoyloxy)phenoxy]ethoxy]naphthalen-2-yl]-3-methoxyphenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[6-[2-[3,4-di(prop-2-enoyloxy)phenoxy]ethoxy]naphthalen-2-yl]-3-methoxyphenyl] 2-methylprop-2-enoate is C=CC(=O)Oc1ccc(OCCOc2ccc3cc(-c4ccc(OC(=O)C(=C)C)cc4OC)ccc3c2)cc1OC(=O)C=C.

What is the InChIKey of [4-[6-[2-[3,4-di(prop-2-enoyloxy)phenoxy]ethoxy]naphthalen-2-yl]-3-methoxyphenyl] 2-methylprop-2-enoate?

The InChIKey is SNYGJNUVPPTFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30O9/c1-6-33(36)43-30-15-13-27(20-32(30)44-34(37)7-2)41-17-16-40-26-11-10-23-18-25(9-8-24(23)19-26)29-14-12-28(21-31(29)39-5)42-35(38)22(3)4/h6-15,18-21H,1-3,16-17H2,4-5H3.

What are the key properties of [4-[6-[2-[3,4-di(prop-2-enoyloxy)phenoxy]ethoxy]naphthalen-2-yl]-3-methoxyphenyl] 2-methylprop-2-enoate?

[4-[6-[2-[3,4-di(prop-2-enoyloxy)phenoxy]ethoxy]naphthalen-2-yl]-3-methoxyphenyl] 2-methylprop-2-enoate has a molecular weight of 594.62 g/mol, XLogP of 6.64, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-[2-[3,4-di(prop-2-enoyloxy)phenoxy]ethoxy]naphthalen-2-yl]-3-methoxyphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 122424873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).