8-pyridin-4-ylocta-5,7-diynyl N-phenylcarbamate

C20H18N2O2 — CID 101378452

IUPAC8-pyridin-4-ylocta-5,7-diynyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OCCCCC#CC#Cc1ccncc1
InChIInChI=1S/C20H18N2O2/c23-20(22-19-11-7-5-8-12-19)24-17-9-4-2-1-3-6-10-18-13-15-21-16-14-18/h5,7-8,11-16H,2,4,9,17H2,(H,22,23)
InChIKeyXJFSUFFRRVOPCN-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.86
Rot. Bonds5

About 8-pyridin-4-ylocta-5,7-diynyl N-phenylcarbamate

8-pyridin-4-ylocta-5,7-diynyl N-phenylcarbamate (PubChem CID 101378452) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 8-pyridin-4-ylocta-5,7-diynyl N-phenylcarbamate.

Molecular Properties

Compound Name8-pyridin-4-ylocta-5,7-diynyl N-phenylcarbamate
PubChem CID101378452
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name8-pyridin-4-ylocta-5,7-diynyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OCCCCC#CC#Cc1ccncc1
InChIInChI=1S/C20H18N2O2/c23-20(22-19-11-7-5-8-12-19)24-17-9-4-2-1-3-6-10-18-13-15-21-16-14-18/h5,7-8,11-16H,2,4,9,17H2,(H,22,23)
InChIKeyXJFSUFFRRVOPCN-UHFFFAOYSA-N
XLogP3.86
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-pyridin-4-ylocta-5,7-diynyl N-phenylcarbamate?
The IUPAC name of 8-pyridin-4-ylocta-5,7-diynyl N-phenylcarbamate (CID 101378452) is 8-pyridin-4-ylocta-5,7-diynyl N-phenylcarbamate.
What is the SMILES notation for 8-pyridin-4-ylocta-5,7-diynyl N-phenylcarbamate?
The canonical SMILES for 8-pyridin-4-ylocta-5,7-diynyl N-phenylcarbamate is O=C(Nc1ccccc1)OCCCCC#CC#Cc1ccncc1.
What is the InChIKey of 8-pyridin-4-ylocta-5,7-diynyl N-phenylcarbamate?
The InChIKey is XJFSUFFRRVOPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c23-20(22-19-11-7-5-8-12-19)24-17-9-4-2-1-3-6-10-18-13-15-21-16-14-18/h5,7-8,11-16H,2,4,9,17H2,(H,22,23).
What are the key properties of 8-pyridin-4-ylocta-5,7-diynyl N-phenylcarbamate?
8-pyridin-4-ylocta-5,7-diynyl N-phenylcarbamate has a molecular weight of 318.38 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pyridin-4-ylocta-5,7-diynyl N-phenylcarbamate is sourced from PubChem (CID 101378452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).