methyl 2-[[5-[2-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate

C30H30N2O4 — CID 15236836

IUPACmethyl 2-[[5-[2-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c1CCCC2CCc1nc(C(c2ccccc2)c2ccccc2)no1
InChIInChI=1S/C30H30N2O4/c1-34-28(33)20-35-26-17-9-15-24-21(14-8-16-25(24)26)18-19-27-31-30(32-36-27)29(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,9-13,15,17,21,29H,8,14,16,18-20H2,1H3
InChIKeyITYGYWWBHFRFOG-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.85
Rot. Bonds9

About methyl 2-[[5-[2-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate

methyl 2-[[5-[2-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate (PubChem CID 15236836) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is methyl 2-[[5-[2-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[2-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
PubChem CID15236836
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Namemethyl 2-[[5-[2-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c1CCCC2CCc1nc(C(c2ccccc2)c2ccccc2)no1
InChIInChI=1S/C30H30N2O4/c1-34-28(33)20-35-26-17-9-15-24-21(14-8-16-25(24)26)18-19-27-31-30(32-36-27)29(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,9-13,15,17,21,29H,8,14,16,18-20H2,1H3
InChIKeyITYGYWWBHFRFOG-UHFFFAOYSA-N
XLogP5.85
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[2-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
The IUPAC name of methyl 2-[[5-[2-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate (CID 15236836) is methyl 2-[[5-[2-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[5-[2-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[5-[2-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate is COC(=O)COc1cccc2c1CCCC2CCc1nc(C(c2ccccc2)c2ccccc2)no1.
What is the InChIKey of methyl 2-[[5-[2-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
The InChIKey is ITYGYWWBHFRFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-34-28(33)20-35-26-17-9-15-24-21(14-8-16-25(24)26)18-19-27-31-30(32-36-27)29(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,9-13,15,17,21,29H,8,14,16,18-20H2,1H3.
What are the key properties of methyl 2-[[5-[2-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
methyl 2-[[5-[2-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate has a molecular weight of 482.58 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[2-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate is sourced from PubChem (CID 15236836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).