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

C19H17ClFNO4 — CID 3749068

IUPAC5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCC1=NOC(C(=O)O)(C(OCc2ccc(F)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H17ClFNO4/c1-12-10-19(18(23)24,26-22-12)17(14-4-6-15(20)7-5-14)25-11-13-2-8-16(21)9-3-13/h2-9,17H,10-11H2,1H3,(H,23,24)
InChIKeyGTRCBECUBBGYBM-UHFFFAOYSA-N
MW377.80 g/mol
LogP4.36
Rot. Bonds6

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

5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-methyl-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 3749068) has the molecular formula C19H17ClFNO4 and a molecular weight of 377.80 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-methyl-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-methyl-4H-1,2-oxazole-5-carboxylic acid
PubChem CID3749068
Molecular FormulaC19H17ClFNO4
Molecular Weight377.80 g/mol
Exact Mass377.08
IUPAC Name5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCC1=NOC(C(=O)O)(C(OCc2ccc(F)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H17ClFNO4/c1-12-10-19(18(23)24,26-22-12)17(14-4-6-15(20)7-5-14)25-11-13-2-8-16(21)9-3-13/h2-9,17H,10-11H2,1H3,(H,23,24)
InChIKeyGTRCBECUBBGYBM-UHFFFAOYSA-N
XLogP4.36
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.80
LogP ≤ 54.36
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-methyl-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-methyl-4H-1,2-oxazole-5-carboxylic acid (CID 3749068) is 5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-methyl-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-methyl-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-methyl-4H-1,2-oxazole-5-carboxylic acid is CC1=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-methyl-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is GTRCBECUBBGYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO4/c1-12-10-19(18(23)24,26-22-12)17(14-4-6-15(20)7-5-14)25-11-13-2-8-16(21)9-3-13/h2-9,17H,10-11H2,1H3,(H,23,24).
What are the key properties of 5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-methyl-4H-1,2-oxazole-5-carboxylic acid?
5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-methyl-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 377.80 g/mol, XLogP of 4.36, 6 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-methyl-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 3749068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).