11-[4-[2-cyano-2-[3,4-di(propan-2-yloxy)phenyl]ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate

C37H51NO6 — CID 123810925

About 11-[4-[2-cyano-2-[3,4-di(propan-2-yloxy)phenyl]ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate

11-[4-[2-cyano-2-[3,4-di(propan-2-yloxy)phenyl]ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate (PubChem CID 123810925) has the molecular formula C37H51NO6 and a molecular weight of 605.82 g/mol. Its IUPAC name is 11-[4-[2-cyano-2-[3,4-di(propan-2-yloxy)phenyl]ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 11-[4-[2-cyano-2-[3,4-di(propan-2-yloxy)phenyl]ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
• PubChem CID: 123810925
• Molecular Formula: C37H51NO6
• Molecular Weight: 605.82 g/mol
• Exact Mass: 605.37
• IUPAC Name: 11-[4-[2-cyano-2-[3,4-di(propan-2-yloxy)phenyl]ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCCCCCCCCCOc1ccc(C=C(C#N)c2ccc(OC(C)C)c(OC(C)C)c2)cc1OC
• InChI: InChI=1S/C37H51NO6/c1-27(2)37(39)42-22-16-14-12-10-8-9-11-13-15-21-41-33-19-17-30(24-35(33)40-7)23-32(26-38)31-18-20-34(43-28(3)4)36(25-31)44-29(5)6/h17-20,23-25,28-29H,1,8-16,21-22H2,2-7H3
• InChIKey: YLBLIZGWAMNVRG-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 87.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.82
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[4-[2-cyano-2-[3,4-di(propan-2-yloxy)phenyl]ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate?

The IUPAC name of 11-[4-[2-cyano-2-[3,4-di(propan-2-yloxy)phenyl]ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate (CID 123810925) is 11-[4-[2-cyano-2-[3,4-di(propan-2-yloxy)phenyl]ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate.

What is the SMILES notation for 11-[4-[2-cyano-2-[3,4-di(propan-2-yloxy)phenyl]ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate?

The canonical SMILES for 11-[4-[2-cyano-2-[3,4-di(propan-2-yloxy)phenyl]ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCCOc1ccc(C=C(C#N)c2ccc(OC(C)C)c(OC(C)C)c2)cc1OC.

What is the InChIKey of 11-[4-[2-cyano-2-[3,4-di(propan-2-yloxy)phenyl]ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate?

The InChIKey is YLBLIZGWAMNVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51NO6/c1-27(2)37(39)42-22-16-14-12-10-8-9-11-13-15-21-41-33-19-17-30(24-35(33)40-7)23-32(26-38)31-18-20-34(43-28(3)4)36(25-31)44-29(5)6/h17-20,23-25,28-29H,1,8-16,21-22H2,2-7H3.

What are the key properties of 11-[4-[2-cyano-2-[3,4-di(propan-2-yloxy)phenyl]ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate?

11-[4-[2-cyano-2-[3,4-di(propan-2-yloxy)phenyl]ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate has a molecular weight of 605.82 g/mol, XLogP of 9.34, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-[2-cyano-2-[3,4-di(propan-2-yloxy)phenyl]ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate is sourced from PubChem (CID 123810925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).