[cyano-(6-methoxynaphthalen-2-yl)methyl] butanoate

C17H17NO3 — CID 70016122

IUPAC[cyano-(6-methoxynaphthalen-2-yl)methyl] butanoate
SMILESCCCC(=O)OC(C#N)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C17H17NO3/c1-3-4-17(19)21-16(11-18)14-6-5-13-10-15(20-2)8-7-12(13)9-14/h5-10,16H,3-4H2,1-2H3
InChIKeyKIKVMJWRPQGUQU-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.76
Rot. Bonds5

About [cyano-(6-methoxynaphthalen-2-yl)methyl] butanoate

[cyano-(6-methoxynaphthalen-2-yl)methyl] butanoate (PubChem CID 70016122) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is [cyano-(6-methoxynaphthalen-2-yl)methyl] butanoate.

Molecular Properties

Compound Name[cyano-(6-methoxynaphthalen-2-yl)methyl] butanoate
PubChem CID70016122
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name[cyano-(6-methoxynaphthalen-2-yl)methyl] butanoate
SMILESCCCC(=O)OC(C#N)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C17H17NO3/c1-3-4-17(19)21-16(11-18)14-6-5-13-10-15(20-2)8-7-12(13)9-14/h5-10,16H,3-4H2,1-2H3
InChIKeyKIKVMJWRPQGUQU-UHFFFAOYSA-N
XLogP3.76
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[cyano-(6-methoxynaphthalen-2-yl)methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 46229625
ethyl 2-cyano-2-(6-methoxynaphthalen-2-yl)acetate
CID 135011770
[(R)-cyano-(3-phenoxyphenyl)methyl] butanoate
CID 11266404
[cyano-(7-methoxy-3,4-dihydronaphthalen-1-yl)methyl] butanoate
CID 141402606
methane;1-[2-(6-methoxynaphthalen-2-yl)acetyl]oxyethyl butanoate
CID 70261477
2-bromo-2-(6-methoxynaphthalen-2-yl)acetonitrile
CID 83085596
[(2-cyanoacetyl)oxy-(4-methoxyphenyl)methyl] 2-cyanoacetate
CID 54165205
butan-2-yl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 10016853
3-ethoxy-2-(6-methoxynaphthalen-2-yl)-3-oxopropanoic acid
CID 139774449
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
[(2S)-pentan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 18638382
3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoic acid
CID 10599

Frequently Asked Questions

What is the IUPAC name of [cyano-(6-methoxynaphthalen-2-yl)methyl] butanoate?
The IUPAC name of [cyano-(6-methoxynaphthalen-2-yl)methyl] butanoate (CID 70016122) is [cyano-(6-methoxynaphthalen-2-yl)methyl] butanoate.
What is the SMILES notation for [cyano-(6-methoxynaphthalen-2-yl)methyl] butanoate?
The canonical SMILES for [cyano-(6-methoxynaphthalen-2-yl)methyl] butanoate is CCCC(=O)OC(C#N)c1ccc2cc(OC)ccc2c1.
What is the InChIKey of [cyano-(6-methoxynaphthalen-2-yl)methyl] butanoate?
The InChIKey is KIKVMJWRPQGUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-3-4-17(19)21-16(11-18)14-6-5-13-10-15(20-2)8-7-12(13)9-14/h5-10,16H,3-4H2,1-2H3.
What are the key properties of [cyano-(6-methoxynaphthalen-2-yl)methyl] butanoate?
[cyano-(6-methoxynaphthalen-2-yl)methyl] butanoate has a molecular weight of 283.33 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(6-methoxynaphthalen-2-yl)methyl] butanoate is sourced from PubChem (CID 70016122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).