ethyl 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate

C15H15ClN2O3 — CID 79480058

IUPACethyl 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(Cc3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C15H15ClN2O3/c1-2-20-14(19)15(7-8-15)13-17-12(18-21-13)9-10-3-5-11(16)6-4-10/h3-6H,2,7-9H2,1H3
InChIKeyZGZMEIBJBGQWDH-UHFFFAOYSA-N
MW306.75 g/mol
LogP2.91
Rot. Bonds5

About ethyl 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate

ethyl 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate (PubChem CID 79480058) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is ethyl 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
PubChem CID79480058
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Nameethyl 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(Cc3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C15H15ClN2O3/c1-2-20-14(19)15(7-8-15)13-17-12(18-21-13)9-10-3-5-11(16)6-4-10/h3-6H,2,7-9H2,1H3
InChIKeyZGZMEIBJBGQWDH-UHFFFAOYSA-N
XLogP2.91
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79480061
ethyl 1-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79472575
ethyl 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79472255
ethyl 1-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79472476
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
ethyl 1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate
CID 79472487
methyl 1-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79733484
ethyl 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 82789213
[1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 115436481
ethyl 1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate
CID 79953262
3-[(4-chlorophenyl)methyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 63144516
ethyl 1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79472477

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate (CID 79480058) is ethyl 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2nc(Cc3ccc(Cl)cc3)no2)CC1.
What is the InChIKey of ethyl 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The InChIKey is ZGZMEIBJBGQWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-2-20-14(19)15(7-8-15)13-17-12(18-21-13)9-10-3-5-11(16)6-4-10/h3-6H,2,7-9H2,1H3.
What are the key properties of ethyl 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
ethyl 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate has a molecular weight of 306.75 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 79480058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).