11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate

C32H39NO6 — CID 90271439

IUPAC11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCOc1ccc(/C(C#N)=C/c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C32H39NO6/c1-24(2)32(34)37-18-12-10-8-6-4-5-7-9-11-17-36-28-16-14-26(21-30(28)35-3)27(22-33)19-25-13-15-29-31(20-25)39-23-38-29/h13-16,19-21H,1,4-12,17-18,23H2,2-3H3/b27-19+
InChIKeyWMAYOYLVFJQXBV-ZXVVBBHZSA-N
MW533.67 g/mol
LogP7.50
Rot. Bonds17

About 11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate

11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate (PubChem CID 90271439) has the molecular formula C32H39NO6 and a molecular weight of 533.67 g/mol. Its IUPAC name is 11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
PubChem CID90271439
Molecular FormulaC32H39NO6
Molecular Weight533.67 g/mol
Exact Mass533.28
IUPAC Name11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCOc1ccc(/C(C#N)=C/c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C32H39NO6/c1-24(2)32(34)37-18-12-10-8-6-4-5-7-9-11-17-36-28-16-14-26(21-30(28)35-3)27(22-33)19-25-13-15-29-31(20-25)39-23-38-29/h13-16,19-21H,1,4-12,17-18,23H2,2-3H3/b27-19+
InChIKeyWMAYOYLVFJQXBV-ZXVVBBHZSA-N
XLogP7.50
TPSA87.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-(hydroxymethyl)phenoxy]undecyl 2-methylprop-2-enoate
CID 90277023
6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
CID 69129946
6-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]-2,6-dimethoxyphenoxy]hexyl 2-methylprop-2-enoate
CID 89415547
6-[4-[(Z)-2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
CID 89420089
8-[4-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]octyl 2-methylprop-2-enoate
CID 69129585
11-[4-[2-cyano-2-[3,4-di(propan-2-yloxy)phenyl]ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
CID 123810925
11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 144535499
1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
CID 89415604
4-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]butyl 2-methylprop-2-enoate;6-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate;11-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate;8-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]octyl 2-methylprop-2-enoate;8-[4-(2-cyano-2-phenylethenyl)-2-methoxyphenoxy]octyl 2-methylprop-2-enoate
CID 173104471
1-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethyl 2-methylprop-2-enoate
CID 68721467
11-[4-[(Z)-1-amino-2-(2,3-dihydro-1-benzofuran-6-yl)ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
CID 89420091
12-[4-(2-cyano-2-naphthalen-2-ylethenyl)phenoxy]dodecyl 2-methylprop-2-enoate
CID 72575313

Frequently Asked Questions

What is the IUPAC name of 11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate?
The IUPAC name of 11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate (CID 90271439) is 11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate.
What is the SMILES notation for 11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate?
The canonical SMILES for 11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCCOc1ccc(/C(C#N)=C/c2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate?
The InChIKey is WMAYOYLVFJQXBV-ZXVVBBHZSA-N. The full InChI is InChI=1S/C32H39NO6/c1-24(2)32(34)37-18-12-10-8-6-4-5-7-9-11-17-36-28-16-14-26(21-30(28)35-3)27(22-33)19-25-13-15-29-31(20-25)39-23-38-29/h13-16,19-21H,1,4-12,17-18,23H2,2-3H3/b27-19+.
What are the key properties of 11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate?
11-[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 7.50, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate is sourced from PubChem (CID 90271439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).