[2-(benzhydrylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C26H20ClFN2O4 — CID 2371617

IUPAC[2-(benzhydrylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H20ClFN2O4/c1-16-22(25(30-34-16)23-19(27)13-8-14-20(23)28)26(32)33-15-21(31)29-24(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-14,24H,15H2,1H3,(H,29,31)
InChIKeyARRAMJWMXPSRGK-UHFFFAOYSA-N
MW478.91 g/mol
LogP5.51
Rot. Bonds7

About [2-(benzhydrylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

[2-(benzhydrylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 2371617) has the molecular formula C26H20ClFN2O4 and a molecular weight of 478.91 g/mol. Its IUPAC name is [2-(benzhydrylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(benzhydrylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID2371617
Molecular FormulaC26H20ClFN2O4
Molecular Weight478.91 g/mol
Exact Mass478.11
IUPAC Name[2-(benzhydrylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H20ClFN2O4/c1-16-22(25(30-34-16)23-19(27)13-8-14-20(23)28)26(32)33-15-21(31)29-24(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-14,24H,15H2,1H3,(H,29,31)
InChIKeyARRAMJWMXPSRGK-UHFFFAOYSA-N
XLogP5.51
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.91
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 5-(2-anilinovinyl)-3-(2-chloro-6-fluorophenyl)-4-isoxazolecarboxylate
CID 5524007
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2481042
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2681595
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 4455955
[1-[1-(2,4-Dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 4781056
[2-Oxo-2-(1-phenylethylamino)ethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 16306830
3-(2,6-dichlorophenyl)-5-methyl-N-[3-(4-morpholinyl)propyl]-4-isoxazolecarboxamide
CID 2163945
3-(2-chlorophenyl)-5-methyl-N-(1-phenylethyl)-4-isoxazolecarboxamide
CID 2788459
N-benzyl-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 769448
Methyl 2-({[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)acetate
CID 651066
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2083748
[2-(2-Methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2098340

Frequently Asked Questions

What is the IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 2371617) is [2-(benzhydrylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(benzhydrylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(benzhydrylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(benzhydrylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is ARRAMJWMXPSRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN2O4/c1-16-22(25(30-34-16)23-19(27)13-8-14-20(23)28)26(32)33-15-21(31)29-24(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-14,24H,15H2,1H3,(H,29,31).
What are the key properties of [2-(benzhydrylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
[2-(benzhydrylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 478.91 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzhydrylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2371617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).