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

C19H13Cl2FN2O3 — CID 3803398

IUPACmethyl 5-[2-(4-chloroanilino)ethenyl]-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2c(F)cccc2Cl)noc1C=CNc1ccc(Cl)cc1
InChIInChI=1S/C19H13Cl2FN2O3/c1-26-19(25)17-15(9-10-23-12-7-5-11(20)6-8-12)27-24-18(17)16-13(21)3-2-4-14(16)22/h2-10,23H,1H3
InChIKeyUDMYGPIXYJINMQ-UHFFFAOYSA-N
MW407.23 g/mol
LogP5.66
Rot. Bonds5

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

methyl 5-[2-(4-chloroanilino)ethenyl]-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate (PubChem CID 3803398) has the molecular formula C19H13Cl2FN2O3 and a molecular weight of 407.23 g/mol. Its IUPAC name is methyl 5-[2-(4-chloroanilino)ethenyl]-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(4-chloroanilino)ethenyl]-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate
PubChem CID3803398
Molecular FormulaC19H13Cl2FN2O3
Molecular Weight407.23 g/mol
Exact Mass406.03
IUPAC Namemethyl 5-[2-(4-chloroanilino)ethenyl]-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2c(F)cccc2Cl)noc1C=CNc1ccc(Cl)cc1
InChIInChI=1S/C19H13Cl2FN2O3/c1-26-19(25)17-15(9-10-23-12-7-5-11(20)6-8-12)27-24-18(17)16-13(21)3-2-4-14(16)22/h2-10,23H,1H3
InChIKeyUDMYGPIXYJINMQ-UHFFFAOYSA-N
XLogP5.66
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.23
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2775337
3-(2-chloro-6-fluorophenyl)-N-methoxy-5-methyl-1,2-oxazole-4-carboxamide
CID 51279290
4-[[(E)-2-(4-methoxycarbonyl-3-phenyl-1,2-oxazol-5-yl)ethenyl]amino]benzoate
CID 6986979
dimethyl 3-(2,6-dichlorophenyl)-1,2-oxazole-4,5-dicarboxylate
CID 2726491
3-(2-chloro-6-fluorophenyl)-N-[(4-chlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 986975
[(E)-[amino-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 6293797
methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate
CID 3730890
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529381
methyl 4-(4-chlorophenyl)-2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiophene-3-carboxylate
CID 3635023
methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 22176607
methyl 2-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1246055
3-(2-chloro-6-fluorophenyl)-N'-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 2812891

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(4-chloroanilino)ethenyl]-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 5-[2-(4-chloroanilino)ethenyl]-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate (CID 3803398) is methyl 5-[2-(4-chloroanilino)ethenyl]-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-[2-(4-chloroanilino)ethenyl]-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-[2-(4-chloroanilino)ethenyl]-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate is COC(=O)c1c(-c2c(F)cccc2Cl)noc1C=CNc1ccc(Cl)cc1.
What is the InChIKey of methyl 5-[2-(4-chloroanilino)ethenyl]-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate?
The InChIKey is UDMYGPIXYJINMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2FN2O3/c1-26-19(25)17-15(9-10-23-12-7-5-11(20)6-8-12)27-24-18(17)16-13(21)3-2-4-14(16)22/h2-10,23H,1H3.
What are the key properties of methyl 5-[2-(4-chloroanilino)ethenyl]-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate?
methyl 5-[2-(4-chloroanilino)ethenyl]-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate has a molecular weight of 407.23 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(4-chloroanilino)ethenyl]-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 3803398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).