[cyano-(7-methoxy-3,4-dihydronaphthalen-1-yl)methyl] butanoate

C17H19NO3 — CID 141402606

IUPAC[cyano-(7-methoxy-3,4-dihydronaphthalen-1-yl)methyl] butanoate
SMILESCCCC(=O)OC(C#N)C1=CCCc2ccc(OC)cc21
InChIInChI=1S/C17H19NO3/c1-3-5-17(19)21-16(11-18)14-7-4-6-12-8-9-13(20-2)10-15(12)14/h7-10,16H,3-6H2,1-2H3
InChIKeyFNOVKSQHEXOIOL-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.26
Rot. Bonds5

About [cyano-(7-methoxy-3,4-dihydronaphthalen-1-yl)methyl] butanoate

[cyano-(7-methoxy-3,4-dihydronaphthalen-1-yl)methyl] butanoate (PubChem CID 141402606) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is [cyano-(7-methoxy-3,4-dihydronaphthalen-1-yl)methyl] butanoate.

Molecular Properties

Compound Name[cyano-(7-methoxy-3,4-dihydronaphthalen-1-yl)methyl] butanoate
PubChem CID141402606
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name[cyano-(7-methoxy-3,4-dihydronaphthalen-1-yl)methyl] butanoate
SMILESCCCC(=O)OC(C#N)C1=CCCc2ccc(OC)cc21
InChIInChI=1S/C17H19NO3/c1-3-5-17(19)21-16(11-18)14-7-4-6-12-8-9-13(20-2)10-15(12)14/h7-10,16H,3-6H2,1-2H3
InChIKeyFNOVKSQHEXOIOL-UHFFFAOYSA-N
XLogP3.26
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[cyano-(6-methoxynaphthalen-2-yl)methyl] butanoate
CID 70016122
7-methoxy-3,4-dihydronaphthalene-1-carbonitrile
CID 11521201
[(S)-[5-(2-chlorophenyl)furan-2-yl]-cyanomethyl] butanoate
CID 101254063
(7-methoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
CID 11243752
[(R)-cyano-(3-phenoxyphenyl)methyl] butanoate
CID 11266404
2-(7-methoxy-1-methyl-3,4-dihydronaphthalen-2-yl)acetic acid
CID 19048915
2-(7-methoxy-3,4-dihydronaphthalen-1-yl)-N-[2-(7-methoxy-3,4-dihydronaphthalen-1-yl)ethyl]ethanamine
CID 123816492
(3Z)-5-methoxy-3-(6-methoxy-2,3-dihydroinden-1-ylidene)-1,2-dihydroindene
CID 125266195
2-(2-hydroxy-7-methoxy-3,4-dihydro-1H-naphthalen-2-yl)pentanenitrile
CID 115511263
methane;1-[2-(6-methoxynaphthalen-2-yl)acetyl]oxyethyl butanoate
CID 70261477
8-(2-fluoro-4-methoxyphenyl)-5,6-dihydronaphthalene-2-carbohydrazide
CID 70895520
[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-butoxybenzoate
CID 6090314

Frequently Asked Questions

What is the IUPAC name of [cyano-(7-methoxy-3,4-dihydronaphthalen-1-yl)methyl] butanoate?
The IUPAC name of [cyano-(7-methoxy-3,4-dihydronaphthalen-1-yl)methyl] butanoate (CID 141402606) is [cyano-(7-methoxy-3,4-dihydronaphthalen-1-yl)methyl] butanoate.
What is the SMILES notation for [cyano-(7-methoxy-3,4-dihydronaphthalen-1-yl)methyl] butanoate?
The canonical SMILES for [cyano-(7-methoxy-3,4-dihydronaphthalen-1-yl)methyl] butanoate is CCCC(=O)OC(C#N)C1=CCCc2ccc(OC)cc21.
What is the InChIKey of [cyano-(7-methoxy-3,4-dihydronaphthalen-1-yl)methyl] butanoate?
The InChIKey is FNOVKSQHEXOIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-3-5-17(19)21-16(11-18)14-7-4-6-12-8-9-13(20-2)10-15(12)14/h7-10,16H,3-6H2,1-2H3.
What are the key properties of [cyano-(7-methoxy-3,4-dihydronaphthalen-1-yl)methyl] butanoate?
[cyano-(7-methoxy-3,4-dihydronaphthalen-1-yl)methyl] butanoate has a molecular weight of 285.34 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(7-methoxy-3,4-dihydronaphthalen-1-yl)methyl] butanoate is sourced from PubChem (CID 141402606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).