3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(8-hydroxyoctoxy)phenyl]prop-2-enenitrile

C25H29NO4 — CID 71272409

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(8-hydroxyoctoxy)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc2c(c1)OCCO2)c1ccc(OCCCCCCCCO)cc1
InChIInChI=1S/C25H29NO4/c26-19-22(17-20-7-12-24-25(18-20)30-16-15-29-24)21-8-10-23(11-9-21)28-14-6-4-2-1-3-5-13-27/h7-12,17-18,27H,1-6,13-16H2
InChIKeyUARDREPAQTYMOD-UHFFFAOYSA-N
MW407.51 g/mol
LogP5.23
Rot. Bonds11

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(8-hydroxyoctoxy)phenyl]prop-2-enenitrile

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(8-hydroxyoctoxy)phenyl]prop-2-enenitrile (PubChem CID 71272409) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(8-hydroxyoctoxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(8-hydroxyoctoxy)phenyl]prop-2-enenitrile
PubChem CID71272409
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(8-hydroxyoctoxy)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc2c(c1)OCCO2)c1ccc(OCCCCCCCCO)cc1
InChIInChI=1S/C25H29NO4/c26-19-22(17-20-7-12-24-25(18-20)30-16-15-29-24)21-8-10-23(11-9-21)28-14-6-4-2-1-3-5-13-27/h7-12,17-18,27H,1-6,13-16H2
InChIKeyUARDREPAQTYMOD-UHFFFAOYSA-N
XLogP5.23
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.23
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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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(8-hydroxyoctoxy)phenyl]prop-2-enenitrile?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(8-hydroxyoctoxy)phenyl]prop-2-enenitrile (CID 71272409) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(8-hydroxyoctoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(8-hydroxyoctoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(8-hydroxyoctoxy)phenyl]prop-2-enenitrile is N#CC(=Cc1ccc2c(c1)OCCO2)c1ccc(OCCCCCCCCO)cc1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(8-hydroxyoctoxy)phenyl]prop-2-enenitrile?
The InChIKey is UARDREPAQTYMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4/c26-19-22(17-20-7-12-24-25(18-20)30-16-15-29-24)21-8-10-23(11-9-21)28-14-6-4-2-1-3-5-13-27/h7-12,17-18,27H,1-6,13-16H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(8-hydroxyoctoxy)phenyl]prop-2-enenitrile?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(8-hydroxyoctoxy)phenyl]prop-2-enenitrile has a molecular weight of 407.51 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(8-hydroxyoctoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 71272409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).