4-amino-5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-1,2-oxazole-3-carboxylic acid

C27H26N2O5 — CID 123210670

IUPAC4-amino-5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-1,2-oxazole-3-carboxylic acid
SMILESCC(C)c1cc(-c2onc(C(=O)O)c2N)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C27H26N2O5/c1-17(2)20-13-21(26-24(28)25(27(30)31)29-34-26)23(33-16-19-11-7-4-8-12-19)14-22(20)32-15-18-9-5-3-6-10-18/h3-14,17H,15-16,28H2,1-2H3,(H,30,31)
InChIKeyKHHAKLMLIGOREK-UHFFFAOYSA-N
MW458.51 g/mol
LogP5.90
Rot. Bonds9

About 4-amino-5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-1,2-oxazole-3-carboxylic acid

4-amino-5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 123210670) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 4-amino-5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-1,2-oxazole-3-carboxylic acid
PubChem CID123210670
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name4-amino-5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-1,2-oxazole-3-carboxylic acid
SMILESCC(C)c1cc(-c2onc(C(=O)O)c2N)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C27H26N2O5/c1-17(2)20-13-21(26-24(28)25(27(30)31)29-34-26)23(33-16-19-11-7-4-8-12-19)14-22(20)32-15-18-9-5-3-6-10-18/h3-14,17H,15-16,28H2,1-2H3,(H,30,31)
InChIKeyKHHAKLMLIGOREK-UHFFFAOYSA-N
XLogP5.90
TPSA107.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxylic acid
CID 123255919
5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(3-thiophen-3-yl-1,2-oxazol-5-yl)-1,2-oxazole-3-carboxamide
CID 67375076
5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-4-iodo-1,2-oxazole-3-carboxylic acid
CID 142773781
5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,2-oxazole-3-carboxamide
CID 135265032
5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[5-(oxiran-2-yl)-1,2,4-oxadiazol-3-yl]-1,2-oxazole-3-carboxamide
CID 87376641
5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(2-ethyltetrazol-5-yl)-1,2-oxazole-3-carboxamide
CID 67374989
3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-methyl-1,2-oxazole-5-carboxamide;ethane
CID 145125230
5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide
CID 135265010
5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-ethyl-1,2-oxazole-3-carboxamide
CID 135265013
ethyl 4-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxylate
CID 175021992
4-ethyl-5-[5-(4-fluorophenyl)-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide
CID 91025622
4-(2-phenylmethoxy-5-propan-2-ylphenyl)-1,2-oxazole-3-carboxylic acid
CID 174785797

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 4-amino-5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-1,2-oxazole-3-carboxylic acid (CID 123210670) is 4-amino-5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 4-amino-5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 4-amino-5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-1,2-oxazole-3-carboxylic acid is CC(C)c1cc(-c2onc(C(=O)O)c2N)c(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of 4-amino-5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is KHHAKLMLIGOREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-17(2)20-13-21(26-24(28)25(27(30)31)29-34-26)23(33-16-19-11-7-4-8-12-19)14-22(20)32-15-18-9-5-3-6-10-18/h3-14,17H,15-16,28H2,1-2H3,(H,30,31).
What are the key properties of 4-amino-5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-1,2-oxazole-3-carboxylic acid?
4-amino-5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 458.51 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 123210670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).