3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid;2-hydroxyethyl(trimethyl)azanium

C23H29N2O4+ — CID 175600148

IUPAC3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid;2-hydroxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCO.O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C18H15NO3.C5H14NO/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14;1-6(2,3)4-5-7/h1-10H,11-12H2,(H,20,21);7H,4-5H2,1-3H3/q;+1
InChIKeyXOEKJCWBECHVKJ-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.71
Rot. Bonds7

About 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid;2-hydroxyethyl(trimethyl)azanium

3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid;2-hydroxyethyl(trimethyl)azanium (PubChem CID 175600148) has the molecular formula C23H29N2O4+ and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Name3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid;2-hydroxyethyl(trimethyl)azanium
PubChem CID175600148
Molecular FormulaC23H29N2O4+
Molecular Weight397.50 g/mol
Exact Mass397.21
IUPAC Name3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid;2-hydroxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCO.O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C18H15NO3.C5H14NO/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14;1-6(2,3)4-5-7/h1-10H,11-12H2,(H,20,21);7H,4-5H2,1-3H3/q;+1
InChIKeyXOEKJCWBECHVKJ-UHFFFAOYSA-N
XLogP3.71
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid
CID 4614
6-(4,5-diphenyl-1,3-oxazol-2-yl)-4-oxohexanoic acid
CID 157423218
4-(4,5-diphenyl-1,3-oxazol-2-yl)butan-2-one;ethane
CID 144634986
3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid;2-hydroxybenzoic acid
CID 174802507
3-[5-(3,5-difluorophenyl)-4-phenyl-1,3-oxazol-2-yl]propanoic acid
CID 164621381
3-[5-(2-chlorophenyl)-4-phenyl-1,3-oxazol-2-yl]propanoic acid
CID 164615357
zinc;bis(3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate);dihydrate
CID 71477488
4-[4-(4-methylsulfonylphenyl)-5-phenyl-1,3-oxazol-2-yl]butanoic acid
CID 11947956
3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoic acid
CID 11949393
2-[(4,5-diphenyl-1,3-oxazol-2-yl)methylamino]acetic acid
CID 177380548
methyl 3-[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]propanoate
CID 11948196
2-(2-diethoxyphosphorylethyl)-4,5-diphenyl-1,3-oxazole
CID 58701608

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid;2-hydroxyethyl(trimethyl)azanium (CID 175600148) is 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid;2-hydroxyethyl(trimethyl)azanium is C[N+](C)(C)CCO.O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1.
What is the InChIKey of 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is XOEKJCWBECHVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3.C5H14NO/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14;1-6(2,3)4-5-7/h1-10H,11-12H2,(H,20,21);7H,4-5H2,1-3H3/q;+1.
What are the key properties of 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid;2-hydroxyethyl(trimethyl)azanium?
3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 397.50 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 175600148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).