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

C21H21ClFNO4 — CID 3455633

IUPAC5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-propyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCCCC1=NOC(C(=O)O)(C(OCc2ccc(F)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H21ClFNO4/c1-2-3-18-12-21(20(25)26,28-24-18)19(15-6-8-16(22)9-7-15)27-13-14-4-10-17(23)11-5-14/h4-11,19H,2-3,12-13H2,1H3,(H,25,26)
InChIKeyQWSQDEQYIUHDEM-UHFFFAOYSA-N
MW405.85 g/mol
LogP5.14
Rot. Bonds8

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

5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-propyl-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 3455633) has the molecular formula C21H21ClFNO4 and a molecular weight of 405.85 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-propyl-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-propyl-4H-1,2-oxazole-5-carboxylic acid
PubChem CID3455633
Molecular FormulaC21H21ClFNO4
Molecular Weight405.85 g/mol
Exact Mass405.11
IUPAC Name5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-propyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCCCC1=NOC(C(=O)O)(C(OCc2ccc(F)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H21ClFNO4/c1-2-3-18-12-21(20(25)26,28-24-18)19(15-6-8-16(22)9-7-15)27-13-14-4-10-17(23)11-5-14/h4-11,19H,2-3,12-13H2,1H3,(H,25,26)
InChIKeyQWSQDEQYIUHDEM-UHFFFAOYSA-N
XLogP5.14
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.85
LogP ≤ 55.14
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-propyl-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-propyl-4H-1,2-oxazole-5-carboxylic acid (CID 3455633) is 5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-propyl-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-propyl-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-propyl-4H-1,2-oxazole-5-carboxylic acid is CCCC1=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-propyl-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is QWSQDEQYIUHDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFNO4/c1-2-3-18-12-21(20(25)26,28-24-18)19(15-6-8-16(22)9-7-15)27-13-14-4-10-17(23)11-5-14/h4-11,19H,2-3,12-13H2,1H3,(H,25,26).
What are the key properties of 5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-propyl-4H-1,2-oxazole-5-carboxylic acid?
5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-propyl-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 405.85 g/mol, XLogP of 5.14, 8 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-propyl-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 3455633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).