[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate

C27H22N2O4 — CID 19616438

IUPAC[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
SMILESO=C(COC(=O)c1cccc(-c2nnc(-c3ccccc3)o2)c1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C27H22N2O4/c30-24(21-14-13-18-7-4-5-10-20(18)15-21)17-32-27(31)23-12-6-11-22(16-23)26-29-28-25(33-26)19-8-2-1-3-9-19/h1-3,6,8-9,11-16H,4-5,7,10,17H2
InChIKeyJSSJSZCZSUHCSP-UHFFFAOYSA-N
MW438.48 g/mol
LogP5.32
Rot. Bonds6

About [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate

[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate (PubChem CID 19616438) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
PubChem CID19616438
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC Name[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
SMILESO=C(COC(=O)c1cccc(-c2nnc(-c3ccccc3)o2)c1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C27H22N2O4/c30-24(21-14-13-18-7-4-5-10-20(18)15-21)17-32-27(31)23-12-6-11-22(16-23)26-29-28-25(33-26)19-8-2-1-3-9-19/h1-3,6,8-9,11-16H,4-5,7,10,17H2
InChIKeyJSSJSZCZSUHCSP-UHFFFAOYSA-N
XLogP5.32
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

phenacyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 7302224
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 19616184
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-nitrobenzoate
CID 7768657
[2-(4-bromophenyl)-2-oxoethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 1277161
(4-bromophenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 2213747
[2-(4-fluorophenyl)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706150
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 7478089
3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 174723007
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 7866840
(3-fluorophenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 2304267
(2-chlorophenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 7302228
(3-benzoylphenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 2301804

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
The IUPAC name of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate (CID 19616438) is [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate.
What is the SMILES notation for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
The canonical SMILES for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate is O=C(COC(=O)c1cccc(-c2nnc(-c3ccccc3)o2)c1)c1ccc2c(c1)CCCC2.
What is the InChIKey of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
The InChIKey is JSSJSZCZSUHCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4/c30-24(21-14-13-18-7-4-5-10-20(18)15-21)17-32-27(31)23-12-6-11-22(16-23)26-29-28-25(33-26)19-8-2-1-3-9-19/h1-3,6,8-9,11-16H,4-5,7,10,17H2.
What are the key properties of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate has a molecular weight of 438.48 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate is sourced from PubChem (CID 19616438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).