3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate;3-methylpyridin-1-ium-2-amine

C24H23N3O3 — CID 139201878

IUPAC3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate;3-methylpyridin-1-ium-2-amine
SMILESCc1ccc[nH+]c1N.O=C([O-])CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C18H15NO3.C6H8N2/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;1-5-3-2-4-8-6(5)7/h1-10H,11-12H2,(H,20,21);2-4H,1H3,(H2,7,8)
InChIKeyMTBUHQAKXRCIIT-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.08
Rot. Bonds5

About 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate;3-methylpyridin-1-ium-2-amine

3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate;3-methylpyridin-1-ium-2-amine (PubChem CID 139201878) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate;3-methylpyridin-1-ium-2-amine.

Molecular Properties

Compound Name3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate;3-methylpyridin-1-ium-2-amine
PubChem CID139201878
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate;3-methylpyridin-1-ium-2-amine
SMILESCc1ccc[nH+]c1N.O=C([O-])CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C18H15NO3.C6H8N2/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;1-5-3-2-4-8-6(5)7/h1-10H,11-12H2,(H,20,21);2-4H,1H3,(H2,7,8)
InChIKeyMTBUHQAKXRCIIT-UHFFFAOYSA-N
XLogP3.08
TPSA106.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

zinc;bis(3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate);dihydrate
CID 71477488
3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid
CID 4614
4-(4,5-diphenyl-1,3-oxazol-2-yl)butan-2-one;ethane
CID 144634986
ethyl 3-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]propanoate
CID 19698612
6-(4,5-diphenyl-1,3-oxazol-2-yl)-4-oxohexanoic acid
CID 157423218
methyl 3-[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]propanoate
CID 11948196
ethyl 2-(4,5-diphenyl-1,3-oxazol-2-yl)acetate
CID 14971801
2-(diethylamino)ethyl 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate
CID 68798727
ethyl 6-[5-(4-chlorophenyl)-4-phenyl-1,3-oxazol-2-yl]hexanoate
CID 69007578
4-[4-(4-methylsulfonylphenyl)-5-phenyl-1,3-oxazol-2-yl]butanoic acid
CID 11947956
3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid;2-hydroxyethyl(trimethyl)azanium
CID 175600148
3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid;2-hydroxybenzoic acid
CID 174802507

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate;3-methylpyridin-1-ium-2-amine?
The IUPAC name of 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate;3-methylpyridin-1-ium-2-amine (CID 139201878) is 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate;3-methylpyridin-1-ium-2-amine.
What is the SMILES notation for 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate;3-methylpyridin-1-ium-2-amine?
The canonical SMILES for 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate;3-methylpyridin-1-ium-2-amine is Cc1ccc[nH+]c1N.O=C([O-])CCc1nc(-c2ccccc2)c(-c2ccccc2)o1.
What is the InChIKey of 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate;3-methylpyridin-1-ium-2-amine?
The InChIKey is MTBUHQAKXRCIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3.C6H8N2/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;1-5-3-2-4-8-6(5)7/h1-10H,11-12H2,(H,20,21);2-4H,1H3,(H2,7,8).
What are the key properties of 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate;3-methylpyridin-1-ium-2-amine?
3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate;3-methylpyridin-1-ium-2-amine has a molecular weight of 401.47 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate;3-methylpyridin-1-ium-2-amine is sourced from PubChem (CID 139201878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).