2-[5-ethoxy-2-(4-octadecoxyphenyl)-1,3-oxazol-4-yl]acetic acid

C31H49NO5 — CID 12852834

IUPAC2-[5-ethoxy-2-(4-octadecoxyphenyl)-1,3-oxazol-4-yl]acetic acid
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(-c2nc(CC(=O)O)c(OCC)o2)cc1
InChIInChI=1S/C31H49NO5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-36-27-22-20-26(21-23-27)30-32-28(25-29(33)34)31(37-30)35-4-2/h20-23H,3-19,24-25H2,1-2H3,(H,33,34)
InChIKeyDEKZULUSEFKDSD-UHFFFAOYSA-N
MW515.74 g/mol
LogP9.01
Rot. Bonds23

About 2-[5-ethoxy-2-(4-octadecoxyphenyl)-1,3-oxazol-4-yl]acetic acid

2-[5-ethoxy-2-(4-octadecoxyphenyl)-1,3-oxazol-4-yl]acetic acid (PubChem CID 12852834) has the molecular formula C31H49NO5 and a molecular weight of 515.74 g/mol. Its IUPAC name is 2-[5-ethoxy-2-(4-octadecoxyphenyl)-1,3-oxazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-ethoxy-2-(4-octadecoxyphenyl)-1,3-oxazol-4-yl]acetic acid
PubChem CID12852834
Molecular FormulaC31H49NO5
Molecular Weight515.74 g/mol
Exact Mass515.36
IUPAC Name2-[5-ethoxy-2-(4-octadecoxyphenyl)-1,3-oxazol-4-yl]acetic acid
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(-c2nc(CC(=O)O)c(OCC)o2)cc1
InChIInChI=1S/C31H49NO5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-36-27-22-20-26(21-23-27)30-32-28(25-29(33)34)31(37-30)35-4-2/h20-23H,3-19,24-25H2,1-2H3,(H,33,34)
InChIKeyDEKZULUSEFKDSD-UHFFFAOYSA-N
XLogP9.01
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.74
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 18690347
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956
2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684
2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
CID 102447909
2-(4-butoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 62233003
ethyl 4-(bromomethyl)-2-(4-butoxyphenyl)-1,3-oxazole-5-carboxylate
CID 143299975
4-hexoxy-N'-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]benzohydrazide
CID 30593411
4,8-bis(4-dodecoxyphenyl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 101247000
2-(4-docosoxyphenoxy)acetic acid
CID 139839551
[4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate
CID 102447911
methyl 4-[4,8-bis(4-dodecoxyphenyl)-2-(4-methoxycarbonylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzoate
CID 102149340
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethoxy-2-(4-octadecoxyphenyl)-1,3-oxazol-4-yl]acetic acid?
The IUPAC name of 2-[5-ethoxy-2-(4-octadecoxyphenyl)-1,3-oxazol-4-yl]acetic acid (CID 12852834) is 2-[5-ethoxy-2-(4-octadecoxyphenyl)-1,3-oxazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-ethoxy-2-(4-octadecoxyphenyl)-1,3-oxazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-ethoxy-2-(4-octadecoxyphenyl)-1,3-oxazol-4-yl]acetic acid is CCCCCCCCCCCCCCCCCCOc1ccc(-c2nc(CC(=O)O)c(OCC)o2)cc1.
What is the InChIKey of 2-[5-ethoxy-2-(4-octadecoxyphenyl)-1,3-oxazol-4-yl]acetic acid?
The InChIKey is DEKZULUSEFKDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49NO5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-36-27-22-20-26(21-23-27)30-32-28(25-29(33)34)31(37-30)35-4-2/h20-23H,3-19,24-25H2,1-2H3,(H,33,34).
What are the key properties of 2-[5-ethoxy-2-(4-octadecoxyphenyl)-1,3-oxazol-4-yl]acetic acid?
2-[5-ethoxy-2-(4-octadecoxyphenyl)-1,3-oxazol-4-yl]acetic acid has a molecular weight of 515.74 g/mol, XLogP of 9.01, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethoxy-2-(4-octadecoxyphenyl)-1,3-oxazol-4-yl]acetic acid is sourced from PubChem (CID 12852834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).