[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate

C22H22N2O4 — CID 8808670

IUPAC[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCOc1ccc(-c2nnc([C@H](C)OC(=O)c3ccc4c(c3)CCCC4)o2)cc1
InChIInChI=1S/C22H22N2O4/c1-14(20-23-24-21(28-20)16-9-11-19(26-2)12-10-16)27-22(25)18-8-7-15-5-3-4-6-17(15)13-18/h7-14H,3-6H2,1-2H3/t14-/m0/s1
InChIKeyKGMATSLLWSOCTO-AWEZNQCLSA-N
MW378.43 g/mol
LogP4.54
Rot. Bonds5

About [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate

[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 8808670) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
PubChem CID8808670
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCOc1ccc(-c2nnc([C@H](C)OC(=O)c3ccc4c(c3)CCCC4)o2)cc1
InChIInChI=1S/C22H22N2O4/c1-14(20-23-24-21(28-20)16-9-11-19(26-2)12-10-16)27-22(25)18-8-7-15-5-3-4-6-17(15)13-18/h7-14H,3-6H2,1-2H3/t14-/m0/s1
InChIKeyKGMATSLLWSOCTO-AWEZNQCLSA-N
XLogP4.54
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 9290691
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8581434
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(hydroxymethyl)benzoate
CID 8845492
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-fluorobenzoate
CID 9198579
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9017371
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfanylbenzoate
CID 18202659
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8644461
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 8872478
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] naphthalene-2-carboxylate
CID 9416628
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(dimethylamino)benzoate
CID 18201208
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 43046754
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 1,3-benzothiazole-6-carboxylate
CID 18201347

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate (CID 8808670) is [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate is COc1ccc(-c2nnc([C@H](C)OC(=O)c3ccc4c(c3)CCCC4)o2)cc1.
What is the InChIKey of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The InChIKey is KGMATSLLWSOCTO-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-14(20-23-24-21(28-20)16-9-11-19(26-2)12-10-16)27-22(25)18-8-7-15-5-3-4-6-17(15)13-18/h7-14H,3-6H2,1-2H3/t14-/m0/s1.
What are the key properties of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 8808670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).