3-selenocyanatopropyl 2-(6-methoxynaphthalen-2-yl)propanoate

C18H19NO3Se — CID 164622703

IUPAC3-selenocyanatopropyl 2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc(C(C)C(=O)OCCC[Se]C#N)ccc2c1
InChIInChI=1S/C18H19NO3Se/c1-13(18(20)22-8-3-9-23-12-19)14-4-5-16-11-17(21-2)7-6-15(16)10-14/h4-7,10-11,13H,3,8-9H2,1-2H3
InChIKeyTXQLBEQQLYHHKF-UHFFFAOYSA-N
MW376.31 g/mol
LogP3.49
Rot. Bonds7

About 3-selenocyanatopropyl 2-(6-methoxynaphthalen-2-yl)propanoate

3-selenocyanatopropyl 2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 164622703) has the molecular formula C18H19NO3Se and a molecular weight of 376.31 g/mol. Its IUPAC name is 3-selenocyanatopropyl 2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name3-selenocyanatopropyl 2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID164622703
Molecular FormulaC18H19NO3Se
Molecular Weight376.31 g/mol
Exact Mass377.05
IUPAC Name3-selenocyanatopropyl 2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc(C(C)C(=O)OCCC[Se]C#N)ccc2c1
InChIInChI=1S/C18H19NO3Se/c1-13(18(20)22-8-3-9-23-12-19)14-4-5-16-11-17(21-2)7-6-15(16)10-14/h4-7,10-11,13H,3,8-9H2,1-2H3
InChIKeyTXQLBEQQLYHHKF-UHFFFAOYSA-N
XLogP3.49
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
2-(2-hydroxyethylsulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 21075929
3-methylsulfonyloxypropyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 89099658
2-(2-hydroxyethyldisulfanyl)ethyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 87404087
[2-(3-hydroxypropoxy)-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)propanoate
CID 57485094
[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethylphosphonic acid
CID 10031094
prop-2-ynyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 500306
2-chlorosulfonylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 51351147
(4-cyanophenyl)methyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 84881337

Frequently Asked Questions

What is the IUPAC name of 3-selenocyanatopropyl 2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of 3-selenocyanatopropyl 2-(6-methoxynaphthalen-2-yl)propanoate (CID 164622703) is 3-selenocyanatopropyl 2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for 3-selenocyanatopropyl 2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for 3-selenocyanatopropyl 2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc(C(C)C(=O)OCCC[Se]C#N)ccc2c1.
What is the InChIKey of 3-selenocyanatopropyl 2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is TXQLBEQQLYHHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3Se/c1-13(18(20)22-8-3-9-23-12-19)14-4-5-16-11-17(21-2)7-6-15(16)10-14/h4-7,10-11,13H,3,8-9H2,1-2H3.
What are the key properties of 3-selenocyanatopropyl 2-(6-methoxynaphthalen-2-yl)propanoate?
3-selenocyanatopropyl 2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 376.31 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-selenocyanatopropyl 2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 164622703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).