2-(4-fluorophenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid

C22H22FNO5 — CID 142773650

IUPAC2-(4-fluorophenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
SMILESCC(C)Oc1cc2c(C(=O)O)c(-c3ccc(F)cc3)oc2cc1N1CCC(O)C1
InChIInChI=1S/C22H22FNO5/c1-12(2)28-19-9-16-18(10-17(19)24-8-7-15(25)11-24)29-21(20(16)22(26)27)13-3-5-14(23)6-4-13/h3-6,9-10,12,15,25H,7-8,11H2,1-2H3,(H,26,27)
InChIKeySKVCEKMWQOITPV-UHFFFAOYSA-N
MW399.42 g/mol
LogP4.30
Rot. Bonds5

About 2-(4-fluorophenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid

2-(4-fluorophenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid (PubChem CID 142773650) has the molecular formula C22H22FNO5 and a molecular weight of 399.42 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
PubChem CID142773650
Molecular FormulaC22H22FNO5
Molecular Weight399.42 g/mol
Exact Mass399.15
IUPAC Name2-(4-fluorophenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
SMILESCC(C)Oc1cc2c(C(=O)O)c(-c3ccc(F)cc3)oc2cc1N1CCC(O)C1
InChIInChI=1S/C22H22FNO5/c1-12(2)28-19-9-16-18(10-17(19)24-8-7-15(25)11-24)29-21(20(16)22(26)27)13-3-5-14(23)6-4-13/h3-6,9-10,12,15,25H,7-8,11H2,1-2H3,(H,26,27)
InChIKeySKVCEKMWQOITPV-UHFFFAOYSA-N
XLogP4.30
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-6-(3-hydroxypiperidin-1-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773533
6-acetyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 149158318
6-[(dimethylamino)methyl]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773399
2-(4-fluorophenyl)-5-propan-2-yloxy-6-pyridin-3-yl-1-benzofuran-3-carboxylic acid
CID 142773646
2-(4-fluorophenyl)-5-(2-hydroxypropoxy)-6-morpholin-4-yl-1-benzofuran-3-carboxylic acid
CID 142773423
6-(carbamoylamino)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773577
6-(cyclobutylsulfamoyl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773432
6-(1,5-dimethylpyrazol-3-yl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773499
2-(4-fluorophenyl)-6-(1,3-oxazol-5-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773595
2-(4-fluorophenyl)-6-[2-hydroxypropyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142778342
2-(4-fluorophenyl)-5-methoxy-N-methyl-6-pyrrolidin-1-yl-1-benzofuran-3-carboxamide
CID 10474183
methyl 2-(4-fluorophenyl)-6-(methanesulfonamido)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 67210939

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid (CID 142773650) is 2-(4-fluorophenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid is CC(C)Oc1cc2c(C(=O)O)c(-c3ccc(F)cc3)oc2cc1N1CCC(O)C1.
What is the InChIKey of 2-(4-fluorophenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid?
The InChIKey is SKVCEKMWQOITPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO5/c1-12(2)28-19-9-16-18(10-17(19)24-8-7-15(25)11-24)29-21(20(16)22(26)27)13-3-5-14(23)6-4-13/h3-6,9-10,12,15,25H,7-8,11H2,1-2H3,(H,26,27).
What are the key properties of 2-(4-fluorophenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid?
2-(4-fluorophenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid has a molecular weight of 399.42 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 142773650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).