5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-ethyl-4H-1,2-oxazole-5-carboxylic acid

C20H19ClFNO4 — CID 3751020

IUPAC5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-ethyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCCC1=NOC(C(=O)O)(C(OCc2ccc(F)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H19ClFNO4/c1-2-17-11-20(19(24)25,27-23-17)18(14-5-7-15(21)8-6-14)26-12-13-3-9-16(22)10-4-13/h3-10,18H,2,11-12H2,1H3,(H,24,25)
InChIKeyFJXGSEXMAWHIPT-UHFFFAOYSA-N
MW391.83 g/mol
LogP4.75
Rot. Bonds7

About 5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-ethyl-4H-1,2-oxazole-5-carboxylic acid

5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-ethyl-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 3751020) has the molecular formula C20H19ClFNO4 and a molecular weight of 391.83 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-ethyl-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-ethyl-4H-1,2-oxazole-5-carboxylic acid
PubChem CID3751020
Molecular FormulaC20H19ClFNO4
Molecular Weight391.83 g/mol
Exact Mass391.10
IUPAC Name5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-ethyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCCC1=NOC(C(=O)O)(C(OCc2ccc(F)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H19ClFNO4/c1-2-17-11-20(19(24)25,27-23-17)18(14-5-7-15(21)8-6-14)26-12-13-3-9-16(22)10-4-13/h3-10,18H,2,11-12H2,1H3,(H,24,25)
InChIKeyFJXGSEXMAWHIPT-UHFFFAOYSA-N
XLogP4.75
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-ethyl-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-ethyl-4H-1,2-oxazole-5-carboxylic acid (CID 3751020) is 5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-ethyl-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-ethyl-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-ethyl-4H-1,2-oxazole-5-carboxylic acid is CCC1=NOC(C(=O)O)(C(OCc2ccc(F)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of 5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-ethyl-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is FJXGSEXMAWHIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFNO4/c1-2-17-11-20(19(24)25,27-23-17)18(14-5-7-15(21)8-6-14)26-12-13-3-9-16(22)10-4-13/h3-10,18H,2,11-12H2,1H3,(H,24,25).
What are the key properties of 5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-ethyl-4H-1,2-oxazole-5-carboxylic acid?
5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-ethyl-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 391.83 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-ethyl-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 3751020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).