3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylic acid;ethyl 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylate

C48H50Cl2N4O8 — CID 161355480

IUPAC3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylic acid;ethyl 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylate
SMILESCC(C)Oc1ccc(-c2noc(-c3ccc(CC4CC(C(=O)O)C4)cc3)n2)cc1Cl.CCOC(=O)C1CC(Cc2ccc(-c3nc(-c4ccc(OC(C)C)c(Cl)c4)no3)cc2)C1
InChIInChI=1S/C25H27ClN2O4.C23H23ClN2O4/c1-4-30-25(29)20-12-17(13-20)11-16-5-7-18(8-6-16)24-27-23(28-32-24)19-9-10-22(21(26)14-19)31-15(2)3;1-13(2)29-20-8-7-17(12-19(20)24)21-25-22(30-26-21)16-5-3-14(4-6-16)9-15-10-18(11-15)23(27)28/h5-10,14-15,17,20H,4,11-13H2,1-3H3;3-8,12-13,15,18H,9-11H2,1-2H3,(H,27,28)
InChIKeyVOMHFGDIYCYRAP-UHFFFAOYSA-N
MW881.85 g/mol
LogP11.47
Rot. Bonds15

About 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylic acid;ethyl 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylate

3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylic acid;ethyl 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylate (PubChem CID 161355480) has the molecular formula C48H50Cl2N4O8 and a molecular weight of 881.85 g/mol. Its IUPAC name is 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylic acid;ethyl 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Name3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylic acid;ethyl 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylate
PubChem CID161355480
Molecular FormulaC48H50Cl2N4O8
Molecular Weight881.85 g/mol
Exact Mass880.30
IUPAC Name3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylic acid;ethyl 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylate
SMILESCC(C)Oc1ccc(-c2noc(-c3ccc(CC4CC(C(=O)O)C4)cc3)n2)cc1Cl.CCOC(=O)C1CC(Cc2ccc(-c3nc(-c4ccc(OC(C)C)c(Cl)c4)no3)cc2)C1
InChIInChI=1S/C25H27ClN2O4.C23H23ClN2O4/c1-4-30-25(29)20-12-17(13-20)11-16-5-7-18(8-6-16)24-27-23(28-32-24)19-9-10-22(21(26)14-19)31-15(2)3;1-13(2)29-20-8-7-17(12-19(20)24)21-25-22(30-26-21)16-5-3-14(4-6-16)9-15-10-18(11-15)23(27)28/h5-10,14-15,17,20H,4,11-13H2,1-3H3;3-8,12-13,15,18H,9-11H2,1-2H3,(H,27,28)
InChIKeyVOMHFGDIYCYRAP-UHFFFAOYSA-N
XLogP11.47
TPSA159.90 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.85
LogP ≤ 511.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylic acid;ethyl 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylic acid;ethyl 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylate?
The IUPAC name of 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylic acid;ethyl 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylate (CID 161355480) is 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylic acid;ethyl 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylic acid;ethyl 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylate?
The canonical SMILES for 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylic acid;ethyl 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylate is CC(C)Oc1ccc(-c2noc(-c3ccc(CC4CC(C(=O)O)C4)cc3)n2)cc1Cl.CCOC(=O)C1CC(Cc2ccc(-c3nc(-c4ccc(OC(C)C)c(Cl)c4)no3)cc2)C1.
What is the InChIKey of 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylic acid;ethyl 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylate?
The InChIKey is VOMHFGDIYCYRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4.C23H23ClN2O4/c1-4-30-25(29)20-12-17(13-20)11-16-5-7-18(8-6-16)24-27-23(28-32-24)19-9-10-22(21(26)14-19)31-15(2)3;1-13(2)29-20-8-7-17(12-19(20)24)21-25-22(30-26-21)16-5-3-14(4-6-16)9-15-10-18(11-15)23(27)28/h5-10,14-15,17,20H,4,11-13H2,1-3H3;3-8,12-13,15,18H,9-11H2,1-2H3,(H,27,28).
What are the key properties of 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylic acid;ethyl 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylate?
3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylic acid;ethyl 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylate has a molecular weight of 881.85 g/mol, XLogP of 11.47, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylic acid;ethyl 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 161355480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).