1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate

C32H39NO6 — CID 89415604

About 1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate

1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate (PubChem CID 89415604) has the molecular formula C32H39NO6 and a molecular weight of 533.67 g/mol. Its IUPAC name is 1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
• PubChem CID: 89415604
• Molecular Formula: C32H39NO6
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.28
• IUPAC Name: 1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC(CCCCCCCCCC)Oc1ccc(/C(C#N)=C/c2ccc3c(c2)OCO3)cc1OC
• InChI: InChI=1S/C32H39NO6/c1-5-6-7-8-9-10-11-12-13-31(39-32(34)23(2)3)38-28-17-15-25(20-29(28)35-4)26(21-33)18-24-14-16-27-30(19-24)37-22-36-27/h14-20,31H,2,5-13,22H2,1,3-4H3/b26-18+
• InChIKey: ZDKXRLLBAIBFLD-NLRVBDNBSA-N
• XLogP: 7.84
• TPSA: 87.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	7.84
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': 'het-C-het_not_in_ring', '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 1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate?

The IUPAC name of 1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate (CID 89415604) is 1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate.

What is the SMILES notation for 1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate?

The canonical SMILES for 1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCCCCCCCCC)Oc1ccc(/C(C#N)=C/c2ccc3c(c2)OCO3)cc1OC.

What is the InChIKey of 1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate?

The InChIKey is ZDKXRLLBAIBFLD-NLRVBDNBSA-N. The full InChI is InChI=1S/C32H39NO6/c1-5-6-7-8-9-10-11-12-13-31(39-32(34)23(2)3)38-28-17-15-25(20-29(28)35-4)26(21-33)18-24-14-16-27-30(19-24)37-22-36-27/h14-20,31H,2,5-13,22H2,1,3-4H3/b26-18+.

What are the key properties of 1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate?

1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate has a molecular weight of 533.67 g/mol, XLogP of 7.84, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate is sourced from PubChem (CID 89415604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).