ethyl 2-(1-cyano-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate

C16H19NO3 — CID 139709193

IUPACethyl 2-(1-cyano-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate
SMILESCCOC(=O)CC1CCc2ccc(OC)cc2C1C#N
InChIInChI=1S/C16H19NO3/c1-3-20-16(18)8-12-5-4-11-6-7-13(19-2)9-14(11)15(12)10-17/h6-7,9,12,15H,3-5,8H2,1-2H3
InChIKeyBITFOWTYRBEHLB-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.82
Rot. Bonds4

About ethyl 2-(1-cyano-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate

ethyl 2-(1-cyano-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate (PubChem CID 139709193) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl 2-(1-cyano-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-cyano-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate
PubChem CID139709193
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethyl 2-(1-cyano-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate
SMILESCCOC(=O)CC1CCc2ccc(OC)cc2C1C#N
InChIInChI=1S/C16H19NO3/c1-3-20-16(18)8-12-5-4-11-6-7-13(19-2)9-14(11)15(12)10-17/h6-7,9,12,15H,3-5,8H2,1-2H3
InChIKeyBITFOWTYRBEHLB-UHFFFAOYSA-N
XLogP2.82
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(1-amino-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)sulfanyl]acetate
CID 79248246
ethyl 2-(6-methoxy-3,4-dihydro-2H-chromen-4-yl)acetate
CID 14330292
methyl 2-hydroxy-2-(6-methoxy-2,3-dihydro-1H-inden-1-yl)acetate
CID 79367554
ethane;6-methoxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 142283526
ethyl (1R,2R)-7-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 10542989
[1-(ethylamino)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanol
CID 79248721
1-(6-methoxy-2,3-dihydro-1H-inden-1-yl)propan-1-ol
CID 79368775
ethyl 2-hydroxy-2-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate
CID 113325923
methyl 2-[[1-(ethylamino)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]sulfanyl]acetate
CID 79236632
ethyl (2R)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 129389823
2-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 82079561
ethyl 4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butanoate
CID 115510557

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-cyano-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate?
The IUPAC name of ethyl 2-(1-cyano-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate (CID 139709193) is ethyl 2-(1-cyano-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate.
What is the SMILES notation for ethyl 2-(1-cyano-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate?
The canonical SMILES for ethyl 2-(1-cyano-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate is CCOC(=O)CC1CCc2ccc(OC)cc2C1C#N.
What is the InChIKey of ethyl 2-(1-cyano-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate?
The InChIKey is BITFOWTYRBEHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-3-20-16(18)8-12-5-4-11-6-7-13(19-2)9-14(11)15(12)10-17/h6-7,9,12,15H,3-5,8H2,1-2H3.
What are the key properties of ethyl 2-(1-cyano-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate?
ethyl 2-(1-cyano-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate has a molecular weight of 273.33 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-cyano-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate is sourced from PubChem (CID 139709193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).