2-[4-(4-carboxy-5-phenyl-1,3-oxazol-2-yl)phenyl]-5-phenyl-1,3-oxazole-4-carboxylic acid

C26H16N2O6 — CID 71408646

IUPAC2-[4-(4-carboxy-5-phenyl-1,3-oxazol-2-yl)phenyl]-5-phenyl-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1nc(-c2ccc(-c3nc(C(=O)O)c(-c4ccccc4)o3)cc2)oc1-c1ccccc1
InChIInChI=1S/C26H16N2O6/c29-25(30)19-21(15-7-3-1-4-8-15)33-23(27-19)17-11-13-18(14-12-17)24-28-20(26(31)32)22(34-24)16-9-5-2-6-10-16/h1-14H,(H,29,30)(H,31,32)
InChIKeyIJDWDFDTPCSKEF-UHFFFAOYSA-N
MW452.42 g/mol
LogP5.73
Rot. Bonds6

About 2-[4-(4-carboxy-5-phenyl-1,3-oxazol-2-yl)phenyl]-5-phenyl-1,3-oxazole-4-carboxylic acid

2-[4-(4-carboxy-5-phenyl-1,3-oxazol-2-yl)phenyl]-5-phenyl-1,3-oxazole-4-carboxylic acid (PubChem CID 71408646) has the molecular formula C26H16N2O6 and a molecular weight of 452.42 g/mol. Its IUPAC name is 2-[4-(4-carboxy-5-phenyl-1,3-oxazol-2-yl)phenyl]-5-phenyl-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-carboxy-5-phenyl-1,3-oxazol-2-yl)phenyl]-5-phenyl-1,3-oxazole-4-carboxylic acid
PubChem CID71408646
Molecular FormulaC26H16N2O6
Molecular Weight452.42 g/mol
Exact Mass452.10
IUPAC Name2-[4-(4-carboxy-5-phenyl-1,3-oxazol-2-yl)phenyl]-5-phenyl-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1nc(-c2ccc(-c3nc(C(=O)O)c(-c4ccccc4)o3)cc2)oc1-c1ccccc1
InChIInChI=1S/C26H16N2O6/c29-25(30)19-21(15-7-3-1-4-8-15)33-23(27-19)17-11-13-18(14-12-17)24-28-20(26(31)32)22(34-24)16-9-5-2-6-10-16/h1-14H,(H,29,30)(H,31,32)
InChIKeyIJDWDFDTPCSKEF-UHFFFAOYSA-N
XLogP5.73
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.42
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3,4-dimethoxyphenyl)-2-phenyl-1,3-oxazole-4-carboxylic acid
CID 11370771
5-[4-(butanoylamino)phenyl]-2-phenyl-1,3-oxazole-4-carboxylic acid
CID 70167544
2-phenyl-5-[4-(3-phenylpropanoylamino)phenyl]-1,3-oxazole-4-carboxylic acid
CID 70166519
5-[4-[(2-phenoxyacetyl)amino]phenyl]-2-phenyl-1,3-oxazole-4-carboxylic acid
CID 70168642
ethyl 2-[4-(4-ethoxycarbonyl-5-phenyl-1,3-oxazol-2-yl)phenyl]-5-phenyl-1,3-oxazole-4-carboxylate
CID 54770782
5-[4-[(4-methoxybenzoyl)amino]phenyl]-2-phenyl-1,3-oxazole-4-carboxylic acid
CID 70168568
5-(3-chlorothiophen-2-yl)-2-phenyl-1,3-oxazole-4-carboxylic acid
CID 80644367
2-[4-(aminomethyl)phenyl]-5-phenyl-1,3-oxazole-4-carboxamide
CID 174598172
ethyl 5-(4-aminophenyl)-2-phenyl-1,3-oxazole-4-carboxylate
CID 70167506
5-(carbamoylamino)-2-phenyl-1,3-oxazole-4-carboxylic acid
CID 69484177
ethyl 2-(4-methylsulfanylphenyl)-5-phenyl-1,3-oxazole-4-carboxylate
CID 166154754
2-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid
CID 86048852

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-carboxy-5-phenyl-1,3-oxazol-2-yl)phenyl]-5-phenyl-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[4-(4-carboxy-5-phenyl-1,3-oxazol-2-yl)phenyl]-5-phenyl-1,3-oxazole-4-carboxylic acid (CID 71408646) is 2-[4-(4-carboxy-5-phenyl-1,3-oxazol-2-yl)phenyl]-5-phenyl-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-(4-carboxy-5-phenyl-1,3-oxazol-2-yl)phenyl]-5-phenyl-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[4-(4-carboxy-5-phenyl-1,3-oxazol-2-yl)phenyl]-5-phenyl-1,3-oxazole-4-carboxylic acid is O=C(O)c1nc(-c2ccc(-c3nc(C(=O)O)c(-c4ccccc4)o3)cc2)oc1-c1ccccc1.
What is the InChIKey of 2-[4-(4-carboxy-5-phenyl-1,3-oxazol-2-yl)phenyl]-5-phenyl-1,3-oxazole-4-carboxylic acid?
The InChIKey is IJDWDFDTPCSKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O6/c29-25(30)19-21(15-7-3-1-4-8-15)33-23(27-19)17-11-13-18(14-12-17)24-28-20(26(31)32)22(34-24)16-9-5-2-6-10-16/h1-14H,(H,29,30)(H,31,32).
What are the key properties of 2-[4-(4-carboxy-5-phenyl-1,3-oxazol-2-yl)phenyl]-5-phenyl-1,3-oxazole-4-carboxylic acid?
2-[4-(4-carboxy-5-phenyl-1,3-oxazol-2-yl)phenyl]-5-phenyl-1,3-oxazole-4-carboxylic acid has a molecular weight of 452.42 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-carboxy-5-phenyl-1,3-oxazol-2-yl)phenyl]-5-phenyl-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 71408646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).