2-(4-fluorophenyl)-5-methoxy-6-[3-(methoxymethyl)-5-methyl-1,2-oxazol-4-yl]-1-benzofuran-3-carboxylic acid

C22H18FNO6 — CID 142773413

IUPAC2-(4-fluorophenyl)-5-methoxy-6-[3-(methoxymethyl)-5-methyl-1,2-oxazol-4-yl]-1-benzofuran-3-carboxylic acid
SMILESCOCc1noc(C)c1-c1cc2oc(-c3ccc(F)cc3)c(C(=O)O)c2cc1OC
InChIInChI=1S/C22H18FNO6/c1-11-19(16(10-27-2)24-30-11)14-9-18-15(8-17(14)28-3)20(22(25)26)21(29-18)12-4-6-13(23)7-5-12/h4-9H,10H2,1-3H3,(H,25,26)
InChIKeyVZGBIALQXAIWJX-UHFFFAOYSA-N
MW411.39 g/mol
LogP5.06
Rot. Bonds6

About 2-(4-fluorophenyl)-5-methoxy-6-[3-(methoxymethyl)-5-methyl-1,2-oxazol-4-yl]-1-benzofuran-3-carboxylic acid

2-(4-fluorophenyl)-5-methoxy-6-[3-(methoxymethyl)-5-methyl-1,2-oxazol-4-yl]-1-benzofuran-3-carboxylic acid (PubChem CID 142773413) has the molecular formula C22H18FNO6 and a molecular weight of 411.39 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-methoxy-6-[3-(methoxymethyl)-5-methyl-1,2-oxazol-4-yl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-methoxy-6-[3-(methoxymethyl)-5-methyl-1,2-oxazol-4-yl]-1-benzofuran-3-carboxylic acid
PubChem CID142773413
Molecular FormulaC22H18FNO6
Molecular Weight411.39 g/mol
Exact Mass411.11
IUPAC Name2-(4-fluorophenyl)-5-methoxy-6-[3-(methoxymethyl)-5-methyl-1,2-oxazol-4-yl]-1-benzofuran-3-carboxylic acid
SMILESCOCc1noc(C)c1-c1cc2oc(-c3ccc(F)cc3)c(C(=O)O)c2cc1OC
InChIInChI=1S/C22H18FNO6/c1-11-19(16(10-27-2)24-30-11)14-9-18-15(8-17(14)28-3)20(22(25)26)21(29-18)12-4-6-13(23)7-5-12/h4-9H,10H2,1-3H3,(H,25,26)
InChIKeyVZGBIALQXAIWJX-UHFFFAOYSA-N
XLogP5.06
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.39
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-fluorophenyl)-6-(1H-imidazol-2-yl)-5-methoxy-1-benzofuran-3-carboxylic acid
CID 142773481
6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-5-(2-morpholin-4-ylethoxy)-1-benzofuran-3-carboxylic acid
CID 142773594
methyl 2-(4-fluorophenyl)-5-methoxy-6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-3-carboxylate
CID 68684289
carbamoyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxylate
CID 90692676
carbamoyl 2-(4-fluorophenyl)-5-methoxy-6-[5-(propan-2-yloxymethyl)-1,2-oxazol-3-yl]-1-benzofuran-3-carboxylate
CID 90746224
2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-methoxy-1-benzofuran-3-carboxylic acid
CID 91485078
6-(diethylamino)-5-ethoxy-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773431
5-fluoro-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773376
6-acetyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 149158318
6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylic acid
CID 142778359
6-(1,5-dimethylpyrazol-3-yl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773499
carbamoyl 2-(4-fluorophenyl)-6-[4-(2-hydroxyethyl)-1,2-oxazol-3-yl]-5-methoxy-1-benzofuran-3-carboxylate
CID 91201724

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-methoxy-6-[3-(methoxymethyl)-5-methyl-1,2-oxazol-4-yl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-5-methoxy-6-[3-(methoxymethyl)-5-methyl-1,2-oxazol-4-yl]-1-benzofuran-3-carboxylic acid (CID 142773413) is 2-(4-fluorophenyl)-5-methoxy-6-[3-(methoxymethyl)-5-methyl-1,2-oxazol-4-yl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-5-methoxy-6-[3-(methoxymethyl)-5-methyl-1,2-oxazol-4-yl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-5-methoxy-6-[3-(methoxymethyl)-5-methyl-1,2-oxazol-4-yl]-1-benzofuran-3-carboxylic acid is COCc1noc(C)c1-c1cc2oc(-c3ccc(F)cc3)c(C(=O)O)c2cc1OC.
What is the InChIKey of 2-(4-fluorophenyl)-5-methoxy-6-[3-(methoxymethyl)-5-methyl-1,2-oxazol-4-yl]-1-benzofuran-3-carboxylic acid?
The InChIKey is VZGBIALQXAIWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO6/c1-11-19(16(10-27-2)24-30-11)14-9-18-15(8-17(14)28-3)20(22(25)26)21(29-18)12-4-6-13(23)7-5-12/h4-9H,10H2,1-3H3,(H,25,26).
What are the key properties of 2-(4-fluorophenyl)-5-methoxy-6-[3-(methoxymethyl)-5-methyl-1,2-oxazol-4-yl]-1-benzofuran-3-carboxylic acid?
2-(4-fluorophenyl)-5-methoxy-6-[3-(methoxymethyl)-5-methyl-1,2-oxazol-4-yl]-1-benzofuran-3-carboxylic acid has a molecular weight of 411.39 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-methoxy-6-[3-(methoxymethyl)-5-methyl-1,2-oxazol-4-yl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 142773413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).