[1-(3-cyanophenyl)-2-methoxy-2-oxoethyl] 7,8-dihydronaphthalene-2-carboxylate

C21H17NO4 — CID 166226100

IUPAC[1-(3-cyanophenyl)-2-methoxy-2-oxoethyl] 7,8-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)C(OC(=O)c1ccc2c(c1)CCC=C2)c1cccc(C#N)c1
InChIInChI=1S/C21H17NO4/c1-25-21(24)19(17-8-4-5-14(11-17)13-22)26-20(23)18-10-9-15-6-2-3-7-16(15)12-18/h2,4-6,8-12,19H,3,7H2,1H3
InChIKeyGEVJGQNHZNGPGF-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.59
Rot. Bonds4

About [1-(3-cyanophenyl)-2-methoxy-2-oxoethyl] 7,8-dihydronaphthalene-2-carboxylate

[1-(3-cyanophenyl)-2-methoxy-2-oxoethyl] 7,8-dihydronaphthalene-2-carboxylate (PubChem CID 166226100) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is [1-(3-cyanophenyl)-2-methoxy-2-oxoethyl] 7,8-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name[1-(3-cyanophenyl)-2-methoxy-2-oxoethyl] 7,8-dihydronaphthalene-2-carboxylate
PubChem CID166226100
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name[1-(3-cyanophenyl)-2-methoxy-2-oxoethyl] 7,8-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)C(OC(=O)c1ccc2c(c1)CCC=C2)c1cccc(C#N)c1
InChIInChI=1S/C21H17NO4/c1-25-21(24)19(17-8-4-5-14(11-17)13-22)26-20(23)18-10-9-15-6-2-3-7-16(15)12-18/h2,4-6,8-12,19H,3,7H2,1H3
InChIKeyGEVJGQNHZNGPGF-UHFFFAOYSA-N
XLogP3.59
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(3-cyanophenyl)-2-methoxy-2-oxoethyl] 7,8-dihydronaphthalene-2-carboxylate with MolForge

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Related Compounds

methyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate
CID 139886311
2-(7,8-dihydronaphthalene-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 123871920
methyl (2R)-2-(3-cyanophenyl)-2-(cyclohexylamino)acetate
CID 97234614
[(2R)-1-methoxypropan-2-yl] 3-cyanobenzoate
CID 95931923
[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 3-cyanobenzoate
CID 7705295
methyl (2R)-2-(3-cyanophenyl)-2-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]acetate
CID 99107310
[(1R)-2-methoxy-2-oxo-1-phenylethyl] benzoate
CID 11747638
methyl 2-(3-cyanophenyl)-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]acetate
CID 71923395
methyl 3-amino-3-(3-cyanophenyl)propanoate
CID 163277397
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 3-cyanobenzoate
CID 7705315
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 3-cyanobenzoate
CID 18199101
methyl 3-amino-4-(3-cyanoanilino)benzoate
CID 61305283

Frequently Asked Questions

What is the IUPAC name of [1-(3-cyanophenyl)-2-methoxy-2-oxoethyl] 7,8-dihydronaphthalene-2-carboxylate?
The IUPAC name of [1-(3-cyanophenyl)-2-methoxy-2-oxoethyl] 7,8-dihydronaphthalene-2-carboxylate (CID 166226100) is [1-(3-cyanophenyl)-2-methoxy-2-oxoethyl] 7,8-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for [1-(3-cyanophenyl)-2-methoxy-2-oxoethyl] 7,8-dihydronaphthalene-2-carboxylate?
The canonical SMILES for [1-(3-cyanophenyl)-2-methoxy-2-oxoethyl] 7,8-dihydronaphthalene-2-carboxylate is COC(=O)C(OC(=O)c1ccc2c(c1)CCC=C2)c1cccc(C#N)c1.
What is the InChIKey of [1-(3-cyanophenyl)-2-methoxy-2-oxoethyl] 7,8-dihydronaphthalene-2-carboxylate?
The InChIKey is GEVJGQNHZNGPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c1-25-21(24)19(17-8-4-5-14(11-17)13-22)26-20(23)18-10-9-15-6-2-3-7-16(15)12-18/h2,4-6,8-12,19H,3,7H2,1H3.
What are the key properties of [1-(3-cyanophenyl)-2-methoxy-2-oxoethyl] 7,8-dihydronaphthalene-2-carboxylate?
[1-(3-cyanophenyl)-2-methoxy-2-oxoethyl] 7,8-dihydronaphthalene-2-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-cyanophenyl)-2-methoxy-2-oxoethyl] 7,8-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 166226100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).