3-(1,3-benzodioxol-5-yl)-2-[4-(11-hydroxyundecoxy)phenyl]prop-2-enenitrile

C27H33NO4 — CID 71272321

IUPAC3-(1,3-benzodioxol-5-yl)-2-[4-(11-hydroxyundecoxy)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc2c(c1)OCO2)c1ccc(OCCCCCCCCCCCO)cc1
InChIInChI=1S/C27H33NO4/c28-20-24(18-22-10-15-26-27(19-22)32-21-31-26)23-11-13-25(14-12-23)30-17-9-7-5-3-1-2-4-6-8-16-29/h10-15,18-19,29H,1-9,16-17,21H2
InChIKeyJYTLGYYUBCHOBF-UHFFFAOYSA-N
MW435.56 g/mol
LogP6.36
Rot. Bonds14

About 3-(1,3-benzodioxol-5-yl)-2-[4-(11-hydroxyundecoxy)phenyl]prop-2-enenitrile

3-(1,3-benzodioxol-5-yl)-2-[4-(11-hydroxyundecoxy)phenyl]prop-2-enenitrile (PubChem CID 71272321) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-[4-(11-hydroxyundecoxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-[4-(11-hydroxyundecoxy)phenyl]prop-2-enenitrile
PubChem CID71272321
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-[4-(11-hydroxyundecoxy)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc2c(c1)OCO2)c1ccc(OCCCCCCCCCCCO)cc1
InChIInChI=1S/C27H33NO4/c28-20-24(18-22-10-15-26-27(19-22)32-21-31-26)23-11-13-25(14-12-23)30-17-9-7-5-3-1-2-4-6-8-16-29/h10-15,18-19,29H,1-9,16-17,21H2
InChIKeyJYTLGYYUBCHOBF-UHFFFAOYSA-N
XLogP6.36
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(8-hydroxyoctoxy)phenyl]prop-2-enenitrile
CID 71272409
3-(1,3-benzodioxol-5-yl)-2-(4-undecoxyphenyl)prop-2-enenitrile
CID 123164306
11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-(hydroxymethyl)phenoxy]undecyl 2-methylprop-2-enoate
CID 90277023
3-(1,3-benzodioxol-5-yl)-2-(3,4-dichlorophenyl)prop-2-enenitrile
CID 2959134
(E)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126370803
(Z)-3-[4-[(Z)-2-cyano-2-[4-(12-hydroxydodecoxy)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-(12-hydroxydodecoxy)phenyl]prop-2-enenitrile
CID 101431706
11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
CID 90271439
2-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3,5-dimethoxyphenyl)prop-2-enenitrile
CID 123199788
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 39112732
(E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enenitrile
CID 126367090
4-[(Z)-2-[4-(4-bromobutoxy)phenyl]-1-cyanoethenyl]benzonitrile
CID 172915022
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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-[4-(11-hydroxyundecoxy)phenyl]prop-2-enenitrile?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-[4-(11-hydroxyundecoxy)phenyl]prop-2-enenitrile (CID 71272321) is 3-(1,3-benzodioxol-5-yl)-2-[4-(11-hydroxyundecoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-[4-(11-hydroxyundecoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-[4-(11-hydroxyundecoxy)phenyl]prop-2-enenitrile is N#CC(=Cc1ccc2c(c1)OCO2)c1ccc(OCCCCCCCCCCCO)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-[4-(11-hydroxyundecoxy)phenyl]prop-2-enenitrile?
The InChIKey is JYTLGYYUBCHOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4/c28-20-24(18-22-10-15-26-27(19-22)32-21-31-26)23-11-13-25(14-12-23)30-17-9-7-5-3-1-2-4-6-8-16-29/h10-15,18-19,29H,1-9,16-17,21H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-[4-(11-hydroxyundecoxy)phenyl]prop-2-enenitrile?
3-(1,3-benzodioxol-5-yl)-2-[4-(11-hydroxyundecoxy)phenyl]prop-2-enenitrile has a molecular weight of 435.56 g/mol, XLogP of 6.36, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-[4-(11-hydroxyundecoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 71272321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).