[4-(4-fluorophenyl)-4-oxobutyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate

C21H18FNO4 — CID 7235346

IUPAC[4-(4-fluorophenyl)-4-oxobutyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2)c1C(=O)OCCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H18FNO4/c1-14-19(20(23-27-14)16-6-3-2-4-7-16)21(25)26-13-5-8-18(24)15-9-11-17(22)12-10-15/h2-4,6-7,9-12H,5,8,13H2,1H3
InChIKeyMPJUNJNHKPQEFP-UHFFFAOYSA-N
MW367.38 g/mol
LogP4.61
Rot. Bonds7

About [4-(4-fluorophenyl)-4-oxobutyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate

[4-(4-fluorophenyl)-4-oxobutyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate (PubChem CID 7235346) has the molecular formula C21H18FNO4 and a molecular weight of 367.38 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-4-oxobutyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-4-oxobutyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
PubChem CID7235346
Molecular FormulaC21H18FNO4
Molecular Weight367.38 g/mol
Exact Mass367.12
IUPAC Name[4-(4-fluorophenyl)-4-oxobutyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2)c1C(=O)OCCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H18FNO4/c1-14-19(20(23-27-14)16-6-3-2-4-7-16)21(25)26-13-5-8-18(24)15-9-11-17(22)12-10-15/h2-4,6-7,9-12H,5,8,13H2,1H3
InChIKeyMPJUNJNHKPQEFP-UHFFFAOYSA-N
XLogP4.61
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-(4-fluorophenyl)-4-oxobutyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzoyloxyethyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 42977015
[2-(3-fluorophenyl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 8676290
2-(2-chlorophenoxy)ethyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2614294
2-(4-methylphenoxy)ethyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2614298
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7235300
tert-butyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 10753766
N-[2-(4-fluorophenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 831462
(2-cyanophenyl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2629944
(4-methoxycarbonyl-5-methylfuran-2-yl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7581477
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2629937
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7581711
(4-acetylphenyl) 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2648489

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-4-oxobutyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [4-(4-fluorophenyl)-4-oxobutyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate (CID 7235346) is [4-(4-fluorophenyl)-4-oxobutyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [4-(4-fluorophenyl)-4-oxobutyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [4-(4-fluorophenyl)-4-oxobutyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2ccccc2)c1C(=O)OCCCC(=O)c1ccc(F)cc1.
What is the InChIKey of [4-(4-fluorophenyl)-4-oxobutyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The InChIKey is MPJUNJNHKPQEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO4/c1-14-19(20(23-27-14)16-6-3-2-4-7-16)21(25)26-13-5-8-18(24)15-9-11-17(22)12-10-15/h2-4,6-7,9-12H,5,8,13H2,1H3.
What are the key properties of [4-(4-fluorophenyl)-4-oxobutyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
[4-(4-fluorophenyl)-4-oxobutyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate has a molecular weight of 367.38 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-4-oxobutyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 7235346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).