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

C31H37NO5 — CID 89415638

IUPAC1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]phenoxy]undecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCCCCCCC)Oc1ccc(/C=C(\C#N)c2ccc3c(c2)OCO3)cc1
InChIInChI=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+
InChIKeyVGBOBGXKHXVDPT-LGUFXXKBSA-N
MW503.64 g/mol
LogP7.83
Rot. Bonds15

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 Name1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]phenoxy]undecyl 2-methylprop-2-enoate
PubChem CID89415638
Molecular FormulaC31H37NO5
Molecular Weight503.64 g/mol
Exact Mass503.27
IUPAC Name1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]phenoxy]undecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCCCCCCC)Oc1ccc(/C=C(\C#N)c2ccc3c(c2)OCO3)cc1
InChIInChI=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+
InChIKeyVGBOBGXKHXVDPT-LGUFXXKBSA-N
XLogP7.83
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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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).