2-(4-fluorophenyl)-5-(2-hydroxypropoxy)-6-morpholin-4-yl-1-benzofuran-3-carboxylic acid

C22H22FNO6 — CID 142773423

IUPAC2-(4-fluorophenyl)-5-(2-hydroxypropoxy)-6-morpholin-4-yl-1-benzofuran-3-carboxylic acid
SMILESCC(O)COc1cc2c(C(=O)O)c(-c3ccc(F)cc3)oc2cc1N1CCOCC1
InChIInChI=1S/C22H22FNO6/c1-13(25)12-29-19-10-16-18(11-17(19)24-6-8-28-9-7-24)30-21(20(16)22(26)27)14-2-4-15(23)5-3-14/h2-5,10-11,13,25H,6-9,12H2,1H3,(H,26,27)
InChIKeyPPUPHAHVSBEINE-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.53
Rot. Bonds6

About 2-(4-fluorophenyl)-5-(2-hydroxypropoxy)-6-morpholin-4-yl-1-benzofuran-3-carboxylic acid

2-(4-fluorophenyl)-5-(2-hydroxypropoxy)-6-morpholin-4-yl-1-benzofuran-3-carboxylic acid (PubChem CID 142773423) has the molecular formula C22H22FNO6 and a molecular weight of 415.42 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-(2-hydroxypropoxy)-6-morpholin-4-yl-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-(2-hydroxypropoxy)-6-morpholin-4-yl-1-benzofuran-3-carboxylic acid
PubChem CID142773423
Molecular FormulaC22H22FNO6
Molecular Weight415.42 g/mol
Exact Mass415.14
IUPAC Name2-(4-fluorophenyl)-5-(2-hydroxypropoxy)-6-morpholin-4-yl-1-benzofuran-3-carboxylic acid
SMILESCC(O)COc1cc2c(C(=O)O)c(-c3ccc(F)cc3)oc2cc1N1CCOCC1
InChIInChI=1S/C22H22FNO6/c1-13(25)12-29-19-10-16-18(11-17(19)24-6-8-28-9-7-24)30-21(20(16)22(26)27)14-2-4-15(23)5-3-14/h2-5,10-11,13,25H,6-9,12H2,1H3,(H,26,27)
InChIKeyPPUPHAHVSBEINE-UHFFFAOYSA-N
XLogP3.53
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

carbamoyl 5-ethoxy-2-(4-fluorophenyl)-6-morpholin-4-yl-1-benzofuran-3-carboxylate
CID 91046505
2-(4-fluorophenyl)-5-(2-methoxyethoxy)-N-methyl-6-morpholin-4-yl-1-benzofuran-3-carboxamide
CID 10048210
2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxy]-N-methyl-6-morpholin-4-yl-1-benzofuran-3-carboxamide
CID 10074312
2-(4-fluorophenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773650
2-(4-fluorophenyl)-6-(3-hydroxypiperidin-1-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773533
2-(4-fluorophenyl)-5-methoxy-N-methyl-6-pyrrolidin-1-yl-1-benzofuran-3-carboxamide
CID 10474183
6-[(dimethylamino)methyl]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773399
6-acetyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 149158318
carbamoyl 2-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90789103
6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-5-(2-morpholin-4-ylethoxy)-1-benzofuran-3-carboxylic acid
CID 142773594
6-(diethylamino)-5-ethoxy-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773431
6-(carbamoylamino)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773577

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-(2-hydroxypropoxy)-6-morpholin-4-yl-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-5-(2-hydroxypropoxy)-6-morpholin-4-yl-1-benzofuran-3-carboxylic acid (CID 142773423) is 2-(4-fluorophenyl)-5-(2-hydroxypropoxy)-6-morpholin-4-yl-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-5-(2-hydroxypropoxy)-6-morpholin-4-yl-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-5-(2-hydroxypropoxy)-6-morpholin-4-yl-1-benzofuran-3-carboxylic acid is CC(O)COc1cc2c(C(=O)O)c(-c3ccc(F)cc3)oc2cc1N1CCOCC1.
What is the InChIKey of 2-(4-fluorophenyl)-5-(2-hydroxypropoxy)-6-morpholin-4-yl-1-benzofuran-3-carboxylic acid?
The InChIKey is PPUPHAHVSBEINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO6/c1-13(25)12-29-19-10-16-18(11-17(19)24-6-8-28-9-7-24)30-21(20(16)22(26)27)14-2-4-15(23)5-3-14/h2-5,10-11,13,25H,6-9,12H2,1H3,(H,26,27).
What are the key properties of 2-(4-fluorophenyl)-5-(2-hydroxypropoxy)-6-morpholin-4-yl-1-benzofuran-3-carboxylic acid?
2-(4-fluorophenyl)-5-(2-hydroxypropoxy)-6-morpholin-4-yl-1-benzofuran-3-carboxylic acid has a molecular weight of 415.42 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-(2-hydroxypropoxy)-6-morpholin-4-yl-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 142773423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).