4-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)butanenitrile

C23H27NO6 — CID 10835544

IUPAC4-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)butanenitrile
SMILESN#CCCCOC1COc2ccccc2OCCOCCOc2ccccc2OC1
InChIInChI=1S/C23H27NO6/c24-11-5-6-12-26-19-17-29-22-9-3-1-7-20(22)27-15-13-25-14-16-28-21-8-2-4-10-23(21)30-18-19/h1-4,7-10,19H,5-6,12-18H2
InChIKeySDKQJAXEDIDFPS-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.62
Rot. Bonds4

About 4-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)butanenitrile

4-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)butanenitrile (PubChem CID 10835544) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is 4-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)butanenitrile.

Molecular Properties

Compound Name4-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)butanenitrile
PubChem CID10835544
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name4-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)butanenitrile
SMILESN#CCCCOC1COc2ccccc2OCCOCCOc2ccccc2OC1
InChIInChI=1S/C23H27NO6/c24-11-5-6-12-26-19-17-29-22-9-3-1-7-20(22)27-15-13-25-14-16-28-21-8-2-4-10-23(21)30-18-19/h1-4,7-10,19H,5-6,12-18H2
InChIKeySDKQJAXEDIDFPS-UHFFFAOYSA-N
XLogP3.62
TPSA79.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)butanenitrile?
The IUPAC name of 4-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)butanenitrile (CID 10835544) is 4-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)butanenitrile.
What is the SMILES notation for 4-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)butanenitrile?
The canonical SMILES for 4-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)butanenitrile is N#CCCCOC1COc2ccccc2OCCOCCOc2ccccc2OC1.
What is the InChIKey of 4-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)butanenitrile?
The InChIKey is SDKQJAXEDIDFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6/c24-11-5-6-12-26-19-17-29-22-9-3-1-7-20(22)27-15-13-25-14-16-28-21-8-2-4-10-23(21)30-18-19/h1-4,7-10,19H,5-6,12-18H2.
What are the key properties of 4-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)butanenitrile?
4-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)butanenitrile has a molecular weight of 413.47 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)butanenitrile is sourced from PubChem (CID 10835544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).