13-(5-phenylpenta-2,4-diynyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane

C21H27NO4 — CID 102019988

IUPAC13-(5-phenylpenta-2,4-diynyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
SMILESC(C#Cc1ccccc1)#CCN1CCOCCOCCOCCOCC1
InChIInChI=1S/C21H27NO4/c1-3-7-21(8-4-1)9-5-2-6-10-22-11-13-23-15-17-25-19-20-26-18-16-24-14-12-22/h1,3-4,7-8H,10-20H2
InChIKeyBXIBPGCPXSGSBM-UHFFFAOYSA-N
MW357.45 g/mol
LogP1.42
Rot. Bonds1

About 13-(5-phenylpenta-2,4-diynyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane

13-(5-phenylpenta-2,4-diynyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane (PubChem CID 102019988) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 13-(5-phenylpenta-2,4-diynyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane.

Molecular Properties

Compound Name13-(5-phenylpenta-2,4-diynyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
PubChem CID102019988
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name13-(5-phenylpenta-2,4-diynyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
SMILESC(C#Cc1ccccc1)#CCN1CCOCCOCCOCCOCC1
InChIInChI=1S/C21H27NO4/c1-3-7-21(8-4-1)9-5-2-6-10-22-11-13-23-15-17-25-19-20-26-18-16-24-14-12-22/h1,3-4,7-8H,10-20H2
InChIKeyBXIBPGCPXSGSBM-UHFFFAOYSA-N
XLogP1.42
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-(5-phenylpenta-2,4-diynyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The IUPAC name of 13-(5-phenylpenta-2,4-diynyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane (CID 102019988) is 13-(5-phenylpenta-2,4-diynyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane.
What is the SMILES notation for 13-(5-phenylpenta-2,4-diynyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The canonical SMILES for 13-(5-phenylpenta-2,4-diynyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane is C(C#Cc1ccccc1)#CCN1CCOCCOCCOCCOCC1.
What is the InChIKey of 13-(5-phenylpenta-2,4-diynyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The InChIKey is BXIBPGCPXSGSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-3-7-21(8-4-1)9-5-2-6-10-22-11-13-23-15-17-25-19-20-26-18-16-24-14-12-22/h1,3-4,7-8H,10-20H2.
What are the key properties of 13-(5-phenylpenta-2,4-diynyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane?
13-(5-phenylpenta-2,4-diynyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane has a molecular weight of 357.45 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(5-phenylpenta-2,4-diynyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane is sourced from PubChem (CID 102019988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).