2-[3-[4-[5-[3-(1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid

C28H31N3O4 — CID 123265290

IUPAC2-[3-[4-[5-[3-(1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
SMILESO=C(O)CC1C=C(c2ccc(-c3noc(CCCC4(c5ccccc5)CCCCC4)n3)cc2)NO1
InChIInChI=1S/C28H31N3O4/c32-26(33)19-23-18-24(30-34-23)20-11-13-21(14-12-20)27-29-25(35-31-27)10-7-17-28(15-5-2-6-16-28)22-8-3-1-4-9-22/h1,3-4,8-9,11-14,18,23,30H,2,5-7,10,15-17,19H2,(H,32,33)
InChIKeyKDZVWQWCVHRENN-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.68
Rot. Bonds9

About 2-[3-[4-[5-[3-(1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid

2-[3-[4-[5-[3-(1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid (PubChem CID 123265290) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-[3-[4-[5-[3-(1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[5-[3-(1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
PubChem CID123265290
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name2-[3-[4-[5-[3-(1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
SMILESO=C(O)CC1C=C(c2ccc(-c3noc(CCCC4(c5ccccc5)CCCCC4)n3)cc2)NO1
InChIInChI=1S/C28H31N3O4/c32-26(33)19-23-18-24(30-34-23)20-11-13-21(14-12-20)27-29-25(35-31-27)10-7-17-28(15-5-2-6-16-28)22-8-3-1-4-9-22/h1,3-4,8-9,11-14,18,23,30H,2,5-7,10,15-17,19H2,(H,32,33)
InChIKeyKDZVWQWCVHRENN-UHFFFAOYSA-N
XLogP5.68
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5S)-3-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 56646009
2-[3-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2-oxazol-5-yl]acetic acid
CID 56646202
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-phenylcyclohexyl)methyl]butanamide
CID 46453834
(2S)-2-[[2-hydroxy-2-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid
CID 123742750
[1-[[4-[5-[3-(2-oxo-1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
CID 118020772
[1-[[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
CID 118020901
1-[[4-[5-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 66692476
[3-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl] acetate
CID 174696236
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[(1-phenylcyclopentyl)methyl]propanamide
CID 36803725
2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetic acid
CID 7017713
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-cyclooctylbutanamide
CID 39896911
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide
CID 41036701

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[5-[3-(1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[3-[4-[5-[3-(1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid (CID 123265290) is 2-[3-[4-[5-[3-(1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-[5-[3-(1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-[4-[5-[3-(1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid is O=C(O)CC1C=C(c2ccc(-c3noc(CCCC4(c5ccccc5)CCCCC4)n3)cc2)NO1.
What is the InChIKey of 2-[3-[4-[5-[3-(1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The InChIKey is KDZVWQWCVHRENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c32-26(33)19-23-18-24(30-34-23)20-11-13-21(14-12-20)27-29-25(35-31-27)10-7-17-28(15-5-2-6-16-28)22-8-3-1-4-9-22/h1,3-4,8-9,11-14,18,23,30H,2,5-7,10,15-17,19H2,(H,32,33).
What are the key properties of 2-[3-[4-[5-[3-(1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid?
2-[3-[4-[5-[3-(1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid has a molecular weight of 473.57 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[5-[3-(1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid is sourced from PubChem (CID 123265290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).