5-[[3-fluoro-1-[4-[hydroxy(phenyl)methyl]phenyl]pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid

C24H24FNO5 — CID 24811944

IUPAC5-[[3-fluoro-1-[4-[hydroxy(phenyl)methyl]phenyl]pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(COCC2C(F)CCN2c2ccc(C(O)c3ccccc3)cc2)o1
InChIInChI=1S/C24H24FNO5/c25-20-12-13-26(21(20)15-30-14-19-10-11-22(31-19)24(28)29)18-8-6-17(7-9-18)23(27)16-4-2-1-3-5-16/h1-11,20-21,23,27H,12-15H2,(H,28,29)
InChIKeyVQICQUYANSCXSJ-UHFFFAOYSA-N
MW425.46 g/mol
LogP4.19
Rot. Bonds8

About 5-[[3-fluoro-1-[4-[hydroxy(phenyl)methyl]phenyl]pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid

5-[[3-fluoro-1-[4-[hydroxy(phenyl)methyl]phenyl]pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid (PubChem CID 24811944) has the molecular formula C24H24FNO5 and a molecular weight of 425.46 g/mol. Its IUPAC name is 5-[[3-fluoro-1-[4-[hydroxy(phenyl)methyl]phenyl]pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-fluoro-1-[4-[hydroxy(phenyl)methyl]phenyl]pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid
PubChem CID24811944
Molecular FormulaC24H24FNO5
Molecular Weight425.46 g/mol
Exact Mass425.16
IUPAC Name5-[[3-fluoro-1-[4-[hydroxy(phenyl)methyl]phenyl]pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(COCC2C(F)CCN2c2ccc(C(O)c3ccccc3)cc2)o1
InChIInChI=1S/C24H24FNO5/c25-20-12-13-26(21(20)15-30-14-19-10-11-22(31-19)24(28)29)18-8-6-17(7-9-18)23(27)16-4-2-1-3-5-16/h1-11,20-21,23,27H,12-15H2,(H,28,29)
InChIKeyVQICQUYANSCXSJ-UHFFFAOYSA-N
XLogP4.19
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-fluoro-1-[4-[hydroxy(phenyl)methyl]phenyl]pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[3-fluoro-1-[4-[hydroxy(phenyl)methyl]phenyl]pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid (CID 24811944) is 5-[[3-fluoro-1-[4-[hydroxy(phenyl)methyl]phenyl]pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[3-fluoro-1-[4-[hydroxy(phenyl)methyl]phenyl]pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[3-fluoro-1-[4-[hydroxy(phenyl)methyl]phenyl]pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid is O=C(O)c1ccc(COCC2C(F)CCN2c2ccc(C(O)c3ccccc3)cc2)o1.
What is the InChIKey of 5-[[3-fluoro-1-[4-[hydroxy(phenyl)methyl]phenyl]pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid?
The InChIKey is VQICQUYANSCXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO5/c25-20-12-13-26(21(20)15-30-14-19-10-11-22(31-19)24(28)29)18-8-6-17(7-9-18)23(27)16-4-2-1-3-5-16/h1-11,20-21,23,27H,12-15H2,(H,28,29).
What are the key properties of 5-[[3-fluoro-1-[4-[hydroxy(phenyl)methyl]phenyl]pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid?
5-[[3-fluoro-1-[4-[hydroxy(phenyl)methyl]phenyl]pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid has a molecular weight of 425.46 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-fluoro-1-[4-[hydroxy(phenyl)methyl]phenyl]pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid is sourced from PubChem (CID 24811944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).