2-[[3-[[5-(4-fluorophenyl)-2-methylfuran-3-yl]methoxy]phenyl]methylsulfanyl]acetic acid

C21H19FO4S — CID 91412568

IUPAC2-[[3-[[5-(4-fluorophenyl)-2-methylfuran-3-yl]methoxy]phenyl]methylsulfanyl]acetic acid
SMILESCc1oc(-c2ccc(F)cc2)cc1COc1cccc(CSCC(=O)O)c1
InChIInChI=1S/C21H19FO4S/c1-14-17(10-20(26-14)16-5-7-18(22)8-6-16)11-25-19-4-2-3-15(9-19)12-27-13-21(23)24/h2-10H,11-13H2,1H3,(H,23,24)
InChIKeyFDIGBRZIFCZRKW-UHFFFAOYSA-N
MW386.44 g/mol
LogP5.29
Rot. Bonds8

About 2-[[3-[[5-(4-fluorophenyl)-2-methylfuran-3-yl]methoxy]phenyl]methylsulfanyl]acetic acid

2-[[3-[[5-(4-fluorophenyl)-2-methylfuran-3-yl]methoxy]phenyl]methylsulfanyl]acetic acid (PubChem CID 91412568) has the molecular formula C21H19FO4S and a molecular weight of 386.44 g/mol. Its IUPAC name is 2-[[3-[[5-(4-fluorophenyl)-2-methylfuran-3-yl]methoxy]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-[[5-(4-fluorophenyl)-2-methylfuran-3-yl]methoxy]phenyl]methylsulfanyl]acetic acid
PubChem CID91412568
Molecular FormulaC21H19FO4S
Molecular Weight386.44 g/mol
Exact Mass386.10
IUPAC Name2-[[3-[[5-(4-fluorophenyl)-2-methylfuran-3-yl]methoxy]phenyl]methylsulfanyl]acetic acid
SMILESCc1oc(-c2ccc(F)cc2)cc1COc1cccc(CSCC(=O)O)c1
InChIInChI=1S/C21H19FO4S/c1-14-17(10-20(26-14)16-5-7-18(22)8-6-16)11-25-19-4-2-3-15(9-19)12-27-13-21(23)24/h2-10H,11-13H2,1H3,(H,23,24)
InChIKeyFDIGBRZIFCZRKW-UHFFFAOYSA-N
XLogP5.29
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.44
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetic acid
CID 22169888
ethane;2-[[3-[(5-ethyl-2-methyl-1,3-oxazol-4-yl)methoxy]phenyl]methylsulfanyl]acetic acid;methane
CID 158005543
2-[2-methoxy-4-[[2-methyl-5-(4-methylphenyl)furan-3-yl]methoxy]phenyl]acetic acid
CID 142869564
methyl 2-[[3-[2-(4-phenylphenyl)ethoxy]phenyl]methylsulfanyl]acetate
CID 23552042
2-[[3-[2-(5-ethyl-2-methyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]acetic acid
CID 90734431
4-[(3-ethylphenoxy)methyl]-5-methylfuran-2-carbohydrazide
CID 63576037
2-methyl-3-[[3-methyl-4-(2-methylpropyl)phenoxy]methyl]-5-(4-methylphenyl)furan
CID 70996771
methyl 2-[[3-[2-[5-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetate
CID 23552021
5-methyl-4-[[3-[3-(trifluoromethyl)phenyl]phenoxy]methyl]furan-2-carboxylic acid
CID 18444604
2-[3-(4-fluorophenoxy)phenyl]acetic acid
CID 138754182
(3S)-3-[4-[[2-methyl-5-(4-methylphenyl)furan-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 24897890
2-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methoxy]-N-(4-fluorophenyl)pyrimidine-5-carboxamide
CID 86760385

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[5-(4-fluorophenyl)-2-methylfuran-3-yl]methoxy]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-[[5-(4-fluorophenyl)-2-methylfuran-3-yl]methoxy]phenyl]methylsulfanyl]acetic acid (CID 91412568) is 2-[[3-[[5-(4-fluorophenyl)-2-methylfuran-3-yl]methoxy]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-[[5-(4-fluorophenyl)-2-methylfuran-3-yl]methoxy]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-[[5-(4-fluorophenyl)-2-methylfuran-3-yl]methoxy]phenyl]methylsulfanyl]acetic acid is Cc1oc(-c2ccc(F)cc2)cc1COc1cccc(CSCC(=O)O)c1.
What is the InChIKey of 2-[[3-[[5-(4-fluorophenyl)-2-methylfuran-3-yl]methoxy]phenyl]methylsulfanyl]acetic acid?
The InChIKey is FDIGBRZIFCZRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FO4S/c1-14-17(10-20(26-14)16-5-7-18(22)8-6-16)11-25-19-4-2-3-15(9-19)12-27-13-21(23)24/h2-10H,11-13H2,1H3,(H,23,24).
What are the key properties of 2-[[3-[[5-(4-fluorophenyl)-2-methylfuran-3-yl]methoxy]phenyl]methylsulfanyl]acetic acid?
2-[[3-[[5-(4-fluorophenyl)-2-methylfuran-3-yl]methoxy]phenyl]methylsulfanyl]acetic acid has a molecular weight of 386.44 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[5-(4-fluorophenyl)-2-methylfuran-3-yl]methoxy]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 91412568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).