ethyl 4-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate

C20H16ClFN2O4 — CID 1343316

IUPACethyl 4-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1
InChIInChI=1S/C20H16ClFN2O4/c1-3-27-20(26)12-7-9-13(10-8-12)23-19(25)16-11(2)28-24-18(16)17-14(21)5-4-6-15(17)22/h4-10H,3H2,1-2H3,(H,23,25)
InChIKeyNPIZOPRYHQNXDZ-UHFFFAOYSA-N
MW402.81 g/mol
LogP4.87
Rot. Bonds5

About ethyl 4-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate

ethyl 4-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate (PubChem CID 1343316) has the molecular formula C20H16ClFN2O4 and a molecular weight of 402.81 g/mol. Its IUPAC name is ethyl 4-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate
PubChem CID1343316
Molecular FormulaC20H16ClFN2O4
Molecular Weight402.81 g/mol
Exact Mass402.08
IUPAC Nameethyl 4-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1
InChIInChI=1S/C20H16ClFN2O4/c1-3-27-20(26)12-7-9-13(10-8-12)23-19(25)16-11(2)28-24-18(16)17-14(21)5-4-6-15(17)22/h4-10H,3H2,1-2H3,(H,23,25)
InChIKeyNPIZOPRYHQNXDZ-UHFFFAOYSA-N
XLogP4.87
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.81
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate (CID 1343316) is ethyl 4-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1.
What is the InChIKey of ethyl 4-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate?
The InChIKey is NPIZOPRYHQNXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O4/c1-3-27-20(26)12-7-9-13(10-8-12)23-19(25)16-11(2)28-24-18(16)17-14(21)5-4-6-15(17)22/h4-10H,3H2,1-2H3,(H,23,25).
What are the key properties of ethyl 4-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate?
ethyl 4-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate has a molecular weight of 402.81 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 1343316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).