1-[2-(2-hydroxyphenyl)-5-methylphenyl]-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione

C26H21NO4 — CID 139215490

IUPAC1-[2-(2-hydroxyphenyl)-5-methylphenyl]-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione
SMILESCc1ccc(-c2ccccc2O)c(C(=O)CC(=O)c2c(-c3ccccc3)noc2C)c1
InChIInChI=1S/C26H21NO4/c1-16-12-13-19(20-10-6-7-11-22(20)28)21(14-16)23(29)15-24(30)25-17(2)31-27-26(25)18-8-4-3-5-9-18/h3-14,28H,15H2,1-2H3
InChIKeyLEXYUGOLSLDIGY-UHFFFAOYSA-N
MW411.46 g/mol
LogP5.79
Rot. Bonds6

About 1-[2-(2-hydroxyphenyl)-5-methylphenyl]-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione

1-[2-(2-hydroxyphenyl)-5-methylphenyl]-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione (PubChem CID 139215490) has the molecular formula C26H21NO4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 1-[2-(2-hydroxyphenyl)-5-methylphenyl]-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-[2-(2-hydroxyphenyl)-5-methylphenyl]-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione
PubChem CID139215490
Molecular FormulaC26H21NO4
Molecular Weight411.46 g/mol
Exact Mass411.15
IUPAC Name1-[2-(2-hydroxyphenyl)-5-methylphenyl]-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione
SMILESCc1ccc(-c2ccccc2O)c(C(=O)CC(=O)c2c(-c3ccccc3)noc2C)c1
InChIInChI=1S/C26H21NO4/c1-16-12-13-19(20-10-6-7-11-22(20)28)21(14-16)23(29)15-24(30)25-17(2)31-27-26(25)18-8-4-3-5-9-18/h3-14,28H,15H2,1-2H3
InChIKeyLEXYUGOLSLDIGY-UHFFFAOYSA-N
XLogP5.79
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2-hydroxy-5-methylphenyl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione
CID 139215502
[2-(2,5-dimethylanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 4828943
(3-methylphenyl) 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7901076
N-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-2-oxoethyl]-2-phenylmethoxyacetamide
CID 67420627
5-methyl-3-(2-phenylphenyl)-1,2-oxazole-4-carboxylic acid
CID 86037624
5-methyl-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 35365084
N'-[2-(4-chlorophenyl)acetyl]-5-methyl-3-phenyl-1,2-oxazole-4-carbohydrazide
CID 29227737
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-pyrrol-1-ylmethanone
CID 2803917
5-methyl-N'-(2-methylfuran-3-carbonyl)-3-phenyl-1,2-oxazole-4-carbohydrazide
CID 7809111
5-methyl-3-phenyl-N-(4-phenylbutan-2-yl)-1,2-oxazole-4-carboxamide
CID 2915253
2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1H-pyrrol-2-yl]acetic acid
CID 174548092
2-(4-methyl-2-phenylphenyl)phenol
CID 11368967

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyphenyl)-5-methylphenyl]-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione?
The IUPAC name of 1-[2-(2-hydroxyphenyl)-5-methylphenyl]-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione (CID 139215490) is 1-[2-(2-hydroxyphenyl)-5-methylphenyl]-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione.
What is the SMILES notation for 1-[2-(2-hydroxyphenyl)-5-methylphenyl]-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione?
The canonical SMILES for 1-[2-(2-hydroxyphenyl)-5-methylphenyl]-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione is Cc1ccc(-c2ccccc2O)c(C(=O)CC(=O)c2c(-c3ccccc3)noc2C)c1.
What is the InChIKey of 1-[2-(2-hydroxyphenyl)-5-methylphenyl]-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione?
The InChIKey is LEXYUGOLSLDIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO4/c1-16-12-13-19(20-10-6-7-11-22(20)28)21(14-16)23(29)15-24(30)25-17(2)31-27-26(25)18-8-4-3-5-9-18/h3-14,28H,15H2,1-2H3.
What are the key properties of 1-[2-(2-hydroxyphenyl)-5-methylphenyl]-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione?
1-[2-(2-hydroxyphenyl)-5-methylphenyl]-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione has a molecular weight of 411.46 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxyphenyl)-5-methylphenyl]-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione is sourced from PubChem (CID 139215490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).