1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate

C24H23FN2O4 — CID 55561868

IUPAC1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
SMILESCc1ccc(-c2noc(C(C)OC(=O)CCC(=O)c3ccc4c(c3)CCC4)n2)cc1F
InChIInChI=1S/C24H23FN2O4/c1-14-6-7-19(13-20(14)25)23-26-24(31-27-23)15(2)30-22(29)11-10-21(28)18-9-8-16-4-3-5-17(16)12-18/h6-9,12-13,15H,3-5,10-11H2,1-2H3
InChIKeyOHHRNZDNFNAKBQ-UHFFFAOYSA-N
MW422.46 g/mol
LogP4.94
Rot. Bonds7

About 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate

1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate (PubChem CID 55561868) has the molecular formula C24H23FN2O4 and a molecular weight of 422.46 g/mol. Its IUPAC name is 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate.

Molecular Properties

Compound Name1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
PubChem CID55561868
Molecular FormulaC24H23FN2O4
Molecular Weight422.46 g/mol
Exact Mass422.16
IUPAC Name1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
SMILESCc1ccc(-c2noc(C(C)OC(=O)CCC(=O)c3ccc4c(c3)CCC4)n2)cc1F
InChIInChI=1S/C24H23FN2O4/c1-14-6-7-19(13-20(14)25)23-26-24(31-27-23)15(2)30-22(29)11-10-21(28)18-9-8-16-4-3-5-17(16)12-18/h6-9,12-13,15H,3-5,10-11H2,1-2H3
InChIKeyOHHRNZDNFNAKBQ-UHFFFAOYSA-N
XLogP4.94
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 46573945
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-bromophenoxy)acetate
CID 46538254
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-(2,3-dimethoxyphenyl)propanoate
CID 55563457
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 55524855
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 6-chloropyridine-3-carboxylate
CID 55546930
2-O-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505392
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-ethoxy-4-methoxybenzoate
CID 55537335
5-[1-(4-ethoxyphenoxy)ethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 112815966
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinoxalin-2-ylsulfanylacetate
CID 55561753
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(difluoromethoxy)benzoate
CID 46544369
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-(methanesulfonamido)benzoate
CID 55536989
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 55491816

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?
The IUPAC name of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate (CID 55561868) is 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate.
What is the SMILES notation for 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?
The canonical SMILES for 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate is Cc1ccc(-c2noc(C(C)OC(=O)CCC(=O)c3ccc4c(c3)CCC4)n2)cc1F.
What is the InChIKey of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?
The InChIKey is OHHRNZDNFNAKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O4/c1-14-6-7-19(13-20(14)25)23-26-24(31-27-23)15(2)30-22(29)11-10-21(28)18-9-8-16-4-3-5-17(16)12-18/h6-9,12-13,15H,3-5,10-11H2,1-2H3.
What are the key properties of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate has a molecular weight of 422.46 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate is sourced from PubChem (CID 55561868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).