2-[3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethylsulfanyl acetate

C31H47NO5S — CID 170850231

IUPAC2-[3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethylsulfanyl acetate
SMILESCCCCCCCCCCCCCCCCNC(=O)c1cc(OCCSOC(C)=O)c2ccccc2c1O
InChIInChI=1S/C31H47NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-32-31(35)28-24-29(36-22-23-38-37-25(2)33)26-19-16-17-20-27(26)30(28)34/h16-17,19-20,24,34H,3-15,18,21-23H2,1-2H3,(H,32,35)
InChIKeyMCKZLBQXNGVCAF-UHFFFAOYSA-N
MW545.79 g/mol
LogP8.35
Rot. Bonds21

About 2-[3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethylsulfanyl acetate

2-[3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethylsulfanyl acetate (PubChem CID 170850231) has the molecular formula C31H47NO5S and a molecular weight of 545.79 g/mol. Its IUPAC name is 2-[3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethylsulfanyl acetate.

Molecular Properties

Compound Name2-[3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethylsulfanyl acetate
PubChem CID170850231
Molecular FormulaC31H47NO5S
Molecular Weight545.79 g/mol
Exact Mass545.32
IUPAC Name2-[3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethylsulfanyl acetate
SMILESCCCCCCCCCCCCCCCCNC(=O)c1cc(OCCSOC(C)=O)c2ccccc2c1O
InChIInChI=1S/C31H47NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-32-31(35)28-24-29(36-22-23-38-37-25(2)33)26-19-16-17-20-27(26)30(28)34/h16-17,19-20,24,34H,3-15,18,21-23H2,1-2H3,(H,32,35)
InChIKeyMCKZLBQXNGVCAF-UHFFFAOYSA-N
XLogP8.35
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.79
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethylsulfanyl acetate?
The IUPAC name of 2-[3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethylsulfanyl acetate (CID 170850231) is 2-[3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethylsulfanyl acetate.
What is the SMILES notation for 2-[3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethylsulfanyl acetate?
The canonical SMILES for 2-[3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethylsulfanyl acetate is CCCCCCCCCCCCCCCCNC(=O)c1cc(OCCSOC(C)=O)c2ccccc2c1O.
What is the InChIKey of 2-[3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethylsulfanyl acetate?
The InChIKey is MCKZLBQXNGVCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-32-31(35)28-24-29(36-22-23-38-37-25(2)33)26-19-16-17-20-27(26)30(28)34/h16-17,19-20,24,34H,3-15,18,21-23H2,1-2H3,(H,32,35).
What are the key properties of 2-[3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethylsulfanyl acetate?
2-[3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethylsulfanyl acetate has a molecular weight of 545.79 g/mol, XLogP of 8.35, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethylsulfanyl acetate is sourced from PubChem (CID 170850231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).