tert-butyl 4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindole-2-carboxylate

C24H26ClN3O4 — CID 59536692

IUPACtert-butyl 4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CN(C(=O)OC(C)(C)C)C4)no2)cc1Cl
InChIInChI=1S/C24H26ClN3O4/c1-14(2)30-20-10-9-15(11-19(20)25)22-26-21(27-32-22)17-8-6-7-16-12-28(13-18(16)17)23(29)31-24(3,4)5/h6-11,14H,12-13H2,1-5H3
InChIKeyILJOFSYIBWHBFU-UHFFFAOYSA-N
MW455.94 g/mol
LogP6.09
Rot. Bonds4

About tert-butyl 4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 59536692) has the molecular formula C24H26ClN3O4 and a molecular weight of 455.94 g/mol. Its IUPAC name is tert-butyl 4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID59536692
Molecular FormulaC24H26ClN3O4
Molecular Weight455.94 g/mol
Exact Mass455.16
IUPAC Nametert-butyl 4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CN(C(=O)OC(C)(C)C)C4)no2)cc1Cl
InChIInChI=1S/C24H26ClN3O4/c1-14(2)30-20-10-9-15(11-19(20)25)22-26-21(27-32-22)17-8-6-7-16-12-28(13-18(16)17)23(29)31-24(3,4)5/h6-11,14H,12-13H2,1-5H3
InChIKeyILJOFSYIBWHBFU-UHFFFAOYSA-N
XLogP6.09
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.94
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate
CID 59591091
3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl]propanoic acid
CID 58222449
3-(3-bromo-2-methylphenyl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 67290027
tert-butyl 8-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 59403482
tert-butyl 6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90356174
[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydroisoquinolin-1-yl] 3,3-dimethylbutanoate
CID 91086408
5-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyphenyl]pentan-2-one
CID 68635032
trans-(1R,2R)-2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]cyclopropane-1-carboxylic acid
CID 44548222
5-(3-chloro-4-propan-2-yloxyphenyl)-3-(1H-indol-4-yl)-1,2,4-oxadiazole
CID 141211740
cis-methyl (1R,2S)-2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]cyclopropane-1-carboxylate
CID 59146097
2-[3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propoxy]acetic acid
CID 44546860
2-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl acetate
CID 142792745

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindole-2-carboxylate (CID 59536692) is tert-butyl 4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindole-2-carboxylate is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CN(C(=O)OC(C)(C)C)C4)no2)cc1Cl.
What is the InChIKey of tert-butyl 4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is ILJOFSYIBWHBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O4/c1-14(2)30-20-10-9-15(11-19(20)25)22-26-21(27-32-22)17-8-6-7-16-12-28(13-18(16)17)23(29)31-24(3,4)5/h6-11,14H,12-13H2,1-5H3.
What are the key properties of tert-butyl 4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 455.94 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 59536692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).