3-[5-[7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazol-3-yl]-3-hydroxypropanoic acid

C22H28N2O6 — CID 57215681

IUPAC3-[5-[7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazol-3-yl]-3-hydroxypropanoic acid
SMILESO=C(O)CC(O)c1cc(CCCCCCCOc2ccc(C3=NCCO3)cc2)on1
InChIInChI=1S/C22H28N2O6/c25-20(15-21(26)27)19-14-18(30-24-19)6-4-2-1-3-5-12-28-17-9-7-16(8-10-17)22-23-11-13-29-22/h7-10,14,20,25H,1-6,11-13,15H2,(H,26,27)
InChIKeyDALSMASTOALZAJ-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.53
Rot. Bonds13

About 3-[5-[7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazol-3-yl]-3-hydroxypropanoic acid

3-[5-[7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazol-3-yl]-3-hydroxypropanoic acid (PubChem CID 57215681) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is 3-[5-[7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazol-3-yl]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[5-[7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazol-3-yl]-3-hydroxypropanoic acid
PubChem CID57215681
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name3-[5-[7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazol-3-yl]-3-hydroxypropanoic acid
SMILESO=C(O)CC(O)c1cc(CCCCCCCOc2ccc(C3=NCCO3)cc2)on1
InChIInChI=1S/C22H28N2O6/c25-20(15-21(26)27)19-14-18(30-24-19)6-4-2-1-3-5-12-28-17-9-7-16(8-10-17)22-23-11-13-29-22/h7-10,14,20,25H,1-6,11-13,15H2,(H,26,27)
InChIKeyDALSMASTOALZAJ-UHFFFAOYSA-N
XLogP3.53
TPSA114.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]butoxy]phenyl]-4,5-dihydro-1,3-oxazole
CID 101158945
2-[[5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-1,2-oxazol-3-yl]-methoxymethoxy]ethanol
CID 54131952
N-[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]phenyl]propanamide
CID 5271237
5-[5-[3-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
CID 5271220
5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-ethyl-6-methylphenoxy]pentyl]-3-methyl-1,2-oxazole
CID 5271693
5-[7-[2-(4,5-dihydro-1,3-oxazol-2-yl)thiophen-3-yl]oxyheptyl]-3-methyl-1,2-oxazole
CID 22166379
ethyl 4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoate
CID 5271188
2-[3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]propylsulfanyl]acetic acid
CID 102404170
3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-3-methylbutanoic acid
CID 117370356
4,5-dimethyl-2-[4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]phenyl]-1,3-oxazole
CID 515337
3-(oxolan-3-yl)-1-[5-(6-phenoxyhexyl)-1,2-oxazol-3-yl]propan-1-one
CID 159638649
2-(4-hexylphenyl)-4,5-dihydro-1,3-oxazole
CID 132519397

Frequently Asked Questions

What is the IUPAC name of 3-[5-[7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazol-3-yl]-3-hydroxypropanoic acid?
The IUPAC name of 3-[5-[7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazol-3-yl]-3-hydroxypropanoic acid (CID 57215681) is 3-[5-[7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazol-3-yl]-3-hydroxypropanoic acid.
What is the SMILES notation for 3-[5-[7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazol-3-yl]-3-hydroxypropanoic acid?
The canonical SMILES for 3-[5-[7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazol-3-yl]-3-hydroxypropanoic acid is O=C(O)CC(O)c1cc(CCCCCCCOc2ccc(C3=NCCO3)cc2)on1.
What is the InChIKey of 3-[5-[7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazol-3-yl]-3-hydroxypropanoic acid?
The InChIKey is DALSMASTOALZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6/c25-20(15-21(26)27)19-14-18(30-24-19)6-4-2-1-3-5-12-28-17-9-7-16(8-10-17)22-23-11-13-29-22/h7-10,14,20,25H,1-6,11-13,15H2,(H,26,27).
What are the key properties of 3-[5-[7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazol-3-yl]-3-hydroxypropanoic acid?
3-[5-[7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazol-3-yl]-3-hydroxypropanoic acid has a molecular weight of 416.47 g/mol, XLogP of 3.53, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazol-3-yl]-3-hydroxypropanoic acid is sourced from PubChem (CID 57215681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).