1-(4-chloro-2-hydroxy-5-methylphenyl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione

C20H16ClNO4 — CID 139215502

IUPAC1-(4-chloro-2-hydroxy-5-methylphenyl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione
SMILESCc1cc(C(=O)CC(=O)c2c(-c3ccccc3)noc2C)c(O)cc1Cl
InChIInChI=1S/C20H16ClNO4/c1-11-8-14(16(23)9-15(11)21)17(24)10-18(25)19-12(2)26-22-20(19)13-6-4-3-5-7-13/h3-9,23H,10H2,1-2H3
InChIKeyFOCGKYOVYYFNIV-UHFFFAOYSA-N
MW369.80 g/mol
LogP4.77
Rot. Bonds5

About 1-(4-chloro-2-hydroxy-5-methylphenyl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione

1-(4-chloro-2-hydroxy-5-methylphenyl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione (PubChem CID 139215502) has the molecular formula C20H16ClNO4 and a molecular weight of 369.80 g/mol. Its IUPAC name is 1-(4-chloro-2-hydroxy-5-methylphenyl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(4-chloro-2-hydroxy-5-methylphenyl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione
PubChem CID139215502
Molecular FormulaC20H16ClNO4
Molecular Weight369.80 g/mol
Exact Mass369.08
IUPAC Name1-(4-chloro-2-hydroxy-5-methylphenyl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione
SMILESCc1cc(C(=O)CC(=O)c2c(-c3ccccc3)noc2C)c(O)cc1Cl
InChIInChI=1S/C20H16ClNO4/c1-11-8-14(16(23)9-15(11)21)17(24)10-18(25)19-12(2)26-22-20(19)13-6-4-3-5-7-13/h3-9,23H,10H2,1-2H3
InChIKeyFOCGKYOVYYFNIV-UHFFFAOYSA-N
XLogP4.77
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 54.77
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-[2-(2-hydroxyphenyl)-5-methylphenyl]-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione
CID 139215490
N-(3-chlorophenyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 873609
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7235317
N'-[2-(4-chlorophenyl)acetyl]-5-methyl-3-phenyl-1,2-oxazole-4-carbohydrazide
CID 29227737
N-[(3-chlorophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 1219053
5-methyl-3-phenyl-N-(propan-2-ylideneamino)-1,2-oxazole-4-carboxamide
CID 165343278
(2-chloro-4-nitrophenyl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 71669801
N-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-2-oxoethyl]-2-phenylmethoxyacetamide
CID 67420627
2-bromo-1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
CID 46741259
[2-(2,3-dichloroanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7581681
N-(5-chloro-2,4-dimethoxyphenyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 1246987
N-[2-(4-chlorophenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 2078310

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-hydroxy-5-methylphenyl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione?
The IUPAC name of 1-(4-chloro-2-hydroxy-5-methylphenyl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione (CID 139215502) is 1-(4-chloro-2-hydroxy-5-methylphenyl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione.
What is the SMILES notation for 1-(4-chloro-2-hydroxy-5-methylphenyl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione?
The canonical SMILES for 1-(4-chloro-2-hydroxy-5-methylphenyl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione is Cc1cc(C(=O)CC(=O)c2c(-c3ccccc3)noc2C)c(O)cc1Cl.
What is the InChIKey of 1-(4-chloro-2-hydroxy-5-methylphenyl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione?
The InChIKey is FOCGKYOVYYFNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO4/c1-11-8-14(16(23)9-15(11)21)17(24)10-18(25)19-12(2)26-22-20(19)13-6-4-3-5-7-13/h3-9,23H,10H2,1-2H3.
What are the key properties of 1-(4-chloro-2-hydroxy-5-methylphenyl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione?
1-(4-chloro-2-hydroxy-5-methylphenyl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione has a molecular weight of 369.80 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-hydroxy-5-methylphenyl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione is sourced from PubChem (CID 139215502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).