8-(phenylcarbamoyloxy)octa-3,5-diynyl N-phenylcarbamate

C22H20N2O4 — CID 15528686

IUPAC8-(phenylcarbamoyloxy)octa-3,5-diynyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OCCC#CC#CCCOC(=O)Nc1ccccc1
InChIInChI=1S/C22H20N2O4/c25-21(23-19-13-7-5-8-14-19)27-17-11-3-1-2-4-12-18-28-22(26)24-20-15-9-6-10-16-20/h5-10,13-16H,11-12,17-18H2,(H,23,25)(H,24,26)
InChIKeyCTQSEIFHUYZPSY-UHFFFAOYSA-N
MW376.41 g/mol
LogP4.27
Rot. Bonds6

About 8-(phenylcarbamoyloxy)octa-3,5-diynyl N-phenylcarbamate

8-(phenylcarbamoyloxy)octa-3,5-diynyl N-phenylcarbamate (PubChem CID 15528686) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 8-(phenylcarbamoyloxy)octa-3,5-diynyl N-phenylcarbamate.

Molecular Properties

Compound Name8-(phenylcarbamoyloxy)octa-3,5-diynyl N-phenylcarbamate
PubChem CID15528686
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name8-(phenylcarbamoyloxy)octa-3,5-diynyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OCCC#CC#CCCOC(=O)Nc1ccccc1
InChIInChI=1S/C22H20N2O4/c25-21(23-19-13-7-5-8-14-19)27-17-11-3-1-2-4-12-18-28-22(26)24-20-15-9-6-10-16-20/h5-10,13-16H,11-12,17-18H2,(H,23,25)(H,24,26)
InChIKeyCTQSEIFHUYZPSY-UHFFFAOYSA-N
XLogP4.27
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[2-(phenylcarbamoyloxy)ethoxy]ethyl N-phenylcarbamate
CID 4644419
8-pyridin-4-ylocta-5,7-diynyl N-phenylcarbamate
CID 101378452
3-methylbutyl N-phenylcarbamate
CID 69480810
2-ethoxyethyl N-phenylcarbamate
CID 4101389
benzene;5-carbamoyloxypentyl N-phenylcarbamate
CID 157392925
2-(phenylcarbamoylsulfanyl)ethyl N-phenylcarbamate
CID 58663822
3,5-bis(phenylcarbamoyloxy)pentyl N-phenylcarbamate
CID 20688817
dodecyl N-phenylcarbamate
CID 521818
2-(benzenesulfonyl)ethyl N-phenylcarbamate
CID 14081594
2-nitroethyl N-phenylcarbamate
CID 154110399
pent-3-ynyl N-naphthalen-2-ylcarbamate
CID 620039
[(E)-16-(phenylcarbamoyloxy)hexadec-8-enyl] N-phenylcarbamate
CID 134983552

Frequently Asked Questions

What is the IUPAC name of 8-(phenylcarbamoyloxy)octa-3,5-diynyl N-phenylcarbamate?
The IUPAC name of 8-(phenylcarbamoyloxy)octa-3,5-diynyl N-phenylcarbamate (CID 15528686) is 8-(phenylcarbamoyloxy)octa-3,5-diynyl N-phenylcarbamate.
What is the SMILES notation for 8-(phenylcarbamoyloxy)octa-3,5-diynyl N-phenylcarbamate?
The canonical SMILES for 8-(phenylcarbamoyloxy)octa-3,5-diynyl N-phenylcarbamate is O=C(Nc1ccccc1)OCCC#CC#CCCOC(=O)Nc1ccccc1.
What is the InChIKey of 8-(phenylcarbamoyloxy)octa-3,5-diynyl N-phenylcarbamate?
The InChIKey is CTQSEIFHUYZPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c25-21(23-19-13-7-5-8-14-19)27-17-11-3-1-2-4-12-18-28-22(26)24-20-15-9-6-10-16-20/h5-10,13-16H,11-12,17-18H2,(H,23,25)(H,24,26).
What are the key properties of 8-(phenylcarbamoyloxy)octa-3,5-diynyl N-phenylcarbamate?
8-(phenylcarbamoyloxy)octa-3,5-diynyl N-phenylcarbamate has a molecular weight of 376.41 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(phenylcarbamoyloxy)octa-3,5-diynyl N-phenylcarbamate is sourced from PubChem (CID 15528686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).