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

C31H37NO5 — CID 89415638

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

1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]phenoxy]undecyl 2-methylprop-2-enoate (PubChem CID 89415638) has the molecular formula C31H37NO5 and a molecular weight of 503.64 g/mol. Its IUPAC name is 1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]phenoxy]undecyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]phenoxy]undecyl 2-methylprop-2-enoate
• PubChem CID: 89415638
• Molecular Formula: C31H37NO5
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.27
• IUPAC Name: 1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]phenoxy]undecyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC(CCCCCCCCCC)Oc1ccc(/C=C(\C#N)c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C31H37NO5/c1-4-5-6-7-8-9-10-11-12-30(37-31(33)23(2)3)36-27-16-13-24(14-17-27)19-26(21-32)25-15-18-28-29(20-25)35-22-34-28/h13-20,30H,2,4-12,22H2,1,3H3/b26-19+
• InChIKey: VGBOBGXKHXVDPT-LGUFXXKBSA-N
• XLogP: 7.83
• TPSA: 77.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-2-cyanoethenyl]phenoxy]undecyl 2-methylprop-2-enoate?

The IUPAC name of 1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]phenoxy]undecyl 2-methylprop-2-enoate (CID 89415638) is 1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]phenoxy]undecyl 2-methylprop-2-enoate.

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

The canonical SMILES for 1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]phenoxy]undecyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCCCCCCCCC)Oc1ccc(/C=C(\C#N)c2ccc3c(c2)OCO3)cc1.

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

The InChIKey is VGBOBGXKHXVDPT-LGUFXXKBSA-N. The full InChI is InChI=1S/C31H37NO5/c1-4-5-6-7-8-9-10-11-12-30(37-31(33)23(2)3)36-27-16-13-24(14-17-27)19-26(21-32)25-15-18-28-29(20-25)35-22-34-28/h13-20,30H,2,4-12,22H2,1,3H3/b26-19+.

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

1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]phenoxy]undecyl 2-methylprop-2-enoate has a molecular weight of 503.64 g/mol, XLogP of 7.83, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]phenoxy]undecyl 2-methylprop-2-enoate is sourced from PubChem (CID 89415638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).