(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(3-chlorophenyl)cyclohexane-1-carboxylate

C17H19ClN2O3 — CID 24652988

IUPAC(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(3-chlorophenyl)cyclohexane-1-carboxylate
SMILESCc1noc(COC(=O)C2(c3cccc(Cl)c3)CCCCC2)n1
InChIInChI=1S/C17H19ClN2O3/c1-12-19-15(23-20-12)11-22-16(21)17(8-3-2-4-9-17)13-6-5-7-14(18)10-13/h5-7,10H,2-4,8-9,11H2,1H3
InChIKeyKVLLHKZEGRYJKJ-UHFFFAOYSA-N
MW334.80 g/mol
LogP3.98
Rot. Bonds4

About (3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(3-chlorophenyl)cyclohexane-1-carboxylate

(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(3-chlorophenyl)cyclohexane-1-carboxylate (PubChem CID 24652988) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(3-chlorophenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(3-chlorophenyl)cyclohexane-1-carboxylate
PubChem CID24652988
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(3-chlorophenyl)cyclohexane-1-carboxylate
SMILESCc1noc(COC(=O)C2(c3cccc(Cl)c3)CCCCC2)n1
InChIInChI=1S/C17H19ClN2O3/c1-12-19-15(23-20-12)11-22-16(21)17(8-3-2-4-9-17)13-6-5-7-14(18)10-13/h5-7,10H,2-4,8-9,11H2,1H3
InChIKeyKVLLHKZEGRYJKJ-UHFFFAOYSA-N
XLogP3.98
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(4-Chlorophenyl)oxan-4-yl]-3-(methoxymethyl)-1,2,4-oxadiazole
CID 53620776
5-[4-(3-Chlorophenyl)oxan-4-yl]-3-(methoxymethyl)-1,2,4-oxadiazole
CID 56785007
(3-Methyl-1,2,4-oxadiazol-5-yl)methyl 2-(3-chlorophenyl)-2-methylpropanoate
CID 56806422
[3-(Dimethylamino)-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)propanoate
CID 99800428
[3-(3-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[3-(trifluoromethyl)phenyl]acetate
CID 8115185
[3-(4-Ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-chloro-6-fluorophenyl)acetate
CID 8134123
[3-(3-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-chloro-6-fluorophenyl)acetate
CID 8134137
[3-(3-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-fluorophenyl)acetate
CID 8239065
[3-(3-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-fluorophenyl)acetate
CID 8296906
[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8325119
[3-(3-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-fluorophenyl)acetate
CID 9417917
(3-Methyl-1,2,4-oxadiazol-5-yl)methyl 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 18147349

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(3-chlorophenyl)cyclohexane-1-carboxylate?
The IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(3-chlorophenyl)cyclohexane-1-carboxylate (CID 24652988) is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(3-chlorophenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(3-chlorophenyl)cyclohexane-1-carboxylate?
The canonical SMILES for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(3-chlorophenyl)cyclohexane-1-carboxylate is Cc1noc(COC(=O)C2(c3cccc(Cl)c3)CCCCC2)n1.
What is the InChIKey of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(3-chlorophenyl)cyclohexane-1-carboxylate?
The InChIKey is KVLLHKZEGRYJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-12-19-15(23-20-12)11-22-16(21)17(8-3-2-4-9-17)13-6-5-7-14(18)10-13/h5-7,10H,2-4,8-9,11H2,1H3.
What are the key properties of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(3-chlorophenyl)cyclohexane-1-carboxylate?
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(3-chlorophenyl)cyclohexane-1-carboxylate has a molecular weight of 334.80 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(3-chlorophenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 24652988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).