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

C23H22ClFN2O6 — CID 27894657

IUPAC[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCOc1ccc(OCCNC(=O)COC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1
InChIInChI=1S/C23H22ClFN2O6/c1-3-30-15-7-9-16(10-8-15)31-12-11-26-19(28)13-32-23(29)20-14(2)33-27-22(20)21-17(24)5-4-6-18(21)25/h4-10H,3,11-13H2,1-2H3,(H,26,28)
InChIKeyXBCGVVHVELQTND-UHFFFAOYSA-N
MW476.89 g/mol
LogP4.19
Rot. Bonds10

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

[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 27894657) has the molecular formula C23H22ClFN2O6 and a molecular weight of 476.89 g/mol. Its IUPAC name is [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID27894657
Molecular FormulaC23H22ClFN2O6
Molecular Weight476.89 g/mol
Exact Mass476.12
IUPAC Name[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCOc1ccc(OCCNC(=O)COC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1
InChIInChI=1S/C23H22ClFN2O6/c1-3-30-15-7-9-16(10-8-15)31-12-11-26-19(28)13-32-23(29)20-14(2)33-27-22(20)21-17(24)5-4-6-18(21)25/h4-10H,3,11-13H2,1-2H3,(H,26,28)
InChIKeyXBCGVVHVELQTND-UHFFFAOYSA-N
XLogP4.19
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.89
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methoxypropylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 8762863
2-(4-fluorophenoxy)ethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 7825415
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 9341111
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529376
3-(2-chloro-6-fluorophenyl)-N'-(4-ethoxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 26261602
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529381
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529383
2-phenoxyethyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 59520410
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529324
methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2775337
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 9341145
3-(2-chloro-6-fluorophenyl)-N-methoxy-5-methyl-1,2-oxazole-4-carboxamide
CID 51279290

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 27894657) is [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is CCOc1ccc(OCCNC(=O)COC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1.
What is the InChIKey of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is XBCGVVHVELQTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O6/c1-3-30-15-7-9-16(10-8-15)31-12-11-26-19(28)13-32-23(29)20-14(2)33-27-22(20)21-17(24)5-4-6-18(21)25/h4-10H,3,11-13H2,1-2H3,(H,26,28).
What are the key properties of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 476.89 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 27894657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).