(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate

C18H20N2O4 — CID 31057130

IUPAC(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
SMILESCc1noc(COC(=O)CCC(=O)c2ccc3c(c2)CCCC3)n1
InChIInChI=1S/C18H20N2O4/c1-12-19-17(24-20-12)11-23-18(22)9-8-16(21)15-7-6-13-4-2-3-5-14(13)10-15/h6-7,10H,2-5,8-9,11H2,1H3
InChIKeyXCKIFUQXTNWCQI-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.96
Rot. Bonds6

About (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate

(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate (PubChem CID 31057130) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate.

Molecular Properties

Compound Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
PubChem CID31057130
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
SMILESCc1noc(COC(=O)CCC(=O)c2ccc3c(c2)CCCC3)n1
InChIInChI=1S/C18H20N2O4/c1-12-19-17(24-20-12)11-23-18(22)9-8-16(21)15-7-6-13-4-2-3-5-14(13)10-15/h6-7,10H,2-5,8-9,11H2,1H3
InChIKeyXCKIFUQXTNWCQI-UHFFFAOYSA-N
XLogP2.96
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 55391459
but-2-enyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 76855279
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 46793286
ethyl 2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]acetate
CID 108807177
ethyl 5-amino-4-cyano-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]oxymethyl]thiophene-2-carboxylate
CID 33042658
(5-methyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 166193298
N,N-dimethyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 82121263
N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 55949270
4-amino-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-one
CID 82341441
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 55392584
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 46811350
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 46516392

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate?
The IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate (CID 31057130) is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate.
What is the SMILES notation for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate?
The canonical SMILES for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate is Cc1noc(COC(=O)CCC(=O)c2ccc3c(c2)CCCC3)n1.
What is the InChIKey of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate?
The InChIKey is XCKIFUQXTNWCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-12-19-17(24-20-12)11-23-18(22)9-8-16(21)15-7-6-13-4-2-3-5-14(13)10-15/h6-7,10H,2-5,8-9,11H2,1H3.
What are the key properties of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate?
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate has a molecular weight of 328.37 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate is sourced from PubChem (CID 31057130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).