8-pyridin-3-ylocta-5,7-diynyl N-(4-chlorophenyl)carbamate

C20H17ClN2O2 — CID 102417715

IUPAC8-pyridin-3-ylocta-5,7-diynyl N-(4-chlorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)cc1)OCCCCC#CC#Cc1cccnc1
InChIInChI=1S/C20H17ClN2O2/c21-18-10-12-19(13-11-18)23-20(24)25-15-6-4-2-1-3-5-8-17-9-7-14-22-16-17/h7,9-14,16H,2,4,6,15H2,(H,23,24)
InChIKeyXEYUNOWTRVROFN-UHFFFAOYSA-N
MW352.82 g/mol
LogP4.51
Rot. Bonds5

About 8-pyridin-3-ylocta-5,7-diynyl N-(4-chlorophenyl)carbamate

8-pyridin-3-ylocta-5,7-diynyl N-(4-chlorophenyl)carbamate (PubChem CID 102417715) has the molecular formula C20H17ClN2O2 and a molecular weight of 352.82 g/mol. Its IUPAC name is 8-pyridin-3-ylocta-5,7-diynyl N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name8-pyridin-3-ylocta-5,7-diynyl N-(4-chlorophenyl)carbamate
PubChem CID102417715
Molecular FormulaC20H17ClN2O2
Molecular Weight352.82 g/mol
Exact Mass352.10
IUPAC Name8-pyridin-3-ylocta-5,7-diynyl N-(4-chlorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)cc1)OCCCCC#CC#Cc1cccnc1
InChIInChI=1S/C20H17ClN2O2/c21-18-10-12-19(13-11-18)23-20(24)25-15-6-4-2-1-3-5-8-17-9-7-14-22-16-17/h7,9-14,16H,2,4,6,15H2,(H,23,24)
InChIKeyXEYUNOWTRVROFN-UHFFFAOYSA-N
XLogP4.51
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 54.51
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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Related Compounds

8-pyridin-4-ylocta-5,7-diynyl N-phenylcarbamate
CID 101378452
8-pyridin-4-ylocta-5,7-diynyl N-(3-chlorophenyl)carbamate
CID 101378456
8-(phenylcarbamoyloxy)octa-3,5-diynyl N-phenylcarbamate
CID 15528686
(4-chlorophenyl)methyl N-[4-(pyridin-3-ylmethyl)phenyl]carbamate
CID 171824215
3-(1H-imidazol-5-yl)propyl N-(4-chlorophenyl)carbamate
CID 10062176
8-dodecylsulfanylocta-5,7-diynyl N-(3-chlorophenyl)carbamate
CID 102504982
(7-phenyl-7-pyridin-3-ylhept-6-enyl) N-phenylcarbamate
CID 54017112
6-[(4-chlorophenyl)carbamoyloxy]hexyl 2-methylbutanoate
CID 59366004
5-ethenylsulfanylpentyl N-(4-chlorophenyl)carbamate
CID 154217829
N-(4-chlorophenyl)-5-(2-phenylethynyl)pyridine-3-carboxamide
CID 2822311
5-pyridin-3-ylpent-4-yn-1-ol
CID 10797061
dodec-9-ynyl pyridine-3-carboxylate
CID 531745

Frequently Asked Questions

What is the IUPAC name of 8-pyridin-3-ylocta-5,7-diynyl N-(4-chlorophenyl)carbamate?
The IUPAC name of 8-pyridin-3-ylocta-5,7-diynyl N-(4-chlorophenyl)carbamate (CID 102417715) is 8-pyridin-3-ylocta-5,7-diynyl N-(4-chlorophenyl)carbamate.
What is the SMILES notation for 8-pyridin-3-ylocta-5,7-diynyl N-(4-chlorophenyl)carbamate?
The canonical SMILES for 8-pyridin-3-ylocta-5,7-diynyl N-(4-chlorophenyl)carbamate is O=C(Nc1ccc(Cl)cc1)OCCCCC#CC#Cc1cccnc1.
What is the InChIKey of 8-pyridin-3-ylocta-5,7-diynyl N-(4-chlorophenyl)carbamate?
The InChIKey is XEYUNOWTRVROFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2/c21-18-10-12-19(13-11-18)23-20(24)25-15-6-4-2-1-3-5-8-17-9-7-14-22-16-17/h7,9-14,16H,2,4,6,15H2,(H,23,24).
What are the key properties of 8-pyridin-3-ylocta-5,7-diynyl N-(4-chlorophenyl)carbamate?
8-pyridin-3-ylocta-5,7-diynyl N-(4-chlorophenyl)carbamate has a molecular weight of 352.82 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pyridin-3-ylocta-5,7-diynyl N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 102417715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).