2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-3-methoxy-3-oxopropyl]phenoxy]acetic acid

C19H19FO5S — CID 139846142

IUPAC2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-3-methoxy-3-oxopropyl]phenoxy]acetic acid
SMILESCOC(=O)C(Cc1ccc(OCC(=O)O)cc1)SCc1ccc(F)cc1
InChIInChI=1S/C19H19FO5S/c1-24-19(23)17(26-12-14-2-6-15(20)7-3-14)10-13-4-8-16(9-5-13)25-11-18(21)22/h2-9,17H,10-12H2,1H3,(H,21,22)
InChIKeyCIUNFHQIIIPOHV-UHFFFAOYSA-N
MW378.42 g/mol
LogP3.31
Rot. Bonds9

About 2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-3-methoxy-3-oxopropyl]phenoxy]acetic acid

2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-3-methoxy-3-oxopropyl]phenoxy]acetic acid (PubChem CID 139846142) has the molecular formula C19H19FO5S and a molecular weight of 378.42 g/mol. Its IUPAC name is 2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-3-methoxy-3-oxopropyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-3-methoxy-3-oxopropyl]phenoxy]acetic acid
PubChem CID139846142
Molecular FormulaC19H19FO5S
Molecular Weight378.42 g/mol
Exact Mass378.09
IUPAC Name2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-3-methoxy-3-oxopropyl]phenoxy]acetic acid
SMILESCOC(=O)C(Cc1ccc(OCC(=O)O)cc1)SCc1ccc(F)cc1
InChIInChI=1S/C19H19FO5S/c1-24-19(23)17(26-12-14-2-6-15(20)7-3-14)10-13-4-8-16(9-5-13)25-11-18(21)22/h2-9,17H,10-12H2,1H3,(H,21,22)
InChIKeyCIUNFHQIIIPOHV-UHFFFAOYSA-N
XLogP3.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid
CID 141080172
2-[4-[(2S)-2-(methylamino)propyl]phenoxy]acetic acid
CID 10236117
2-[3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]sulfanylacetic acid
CID 10684813
2-[4-(2-ethylbutyl)phenoxy]acetic acid
CID 70838941
2-[4-(2-amino-3-hydroxypropyl)phenoxy]acetic acid
CID 170892009
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
methyl 2-(4-fluorophenoxy)acetate
CID 580550
2-[4-[(2S)-2,3-diamino-3-oxopropyl]phenoxy]acetic acid
CID 170184313
methyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate
CID 54763159
methyl 2-amino-3-[4-(2-oxopropoxy)phenyl]propanoate
CID 143703835
3-amino-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid
CID 90694033
methyl (2S)-3-(4-fluorophenyl)-2-isocyanopropanoate
CID 97291386

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-3-methoxy-3-oxopropyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-3-methoxy-3-oxopropyl]phenoxy]acetic acid (CID 139846142) is 2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-3-methoxy-3-oxopropyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-3-methoxy-3-oxopropyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-3-methoxy-3-oxopropyl]phenoxy]acetic acid is COC(=O)C(Cc1ccc(OCC(=O)O)cc1)SCc1ccc(F)cc1.
What is the InChIKey of 2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-3-methoxy-3-oxopropyl]phenoxy]acetic acid?
The InChIKey is CIUNFHQIIIPOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO5S/c1-24-19(23)17(26-12-14-2-6-15(20)7-3-14)10-13-4-8-16(9-5-13)25-11-18(21)22/h2-9,17H,10-12H2,1H3,(H,21,22).
What are the key properties of 2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-3-methoxy-3-oxopropyl]phenoxy]acetic acid?
2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-3-methoxy-3-oxopropyl]phenoxy]acetic acid has a molecular weight of 378.42 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-3-methoxy-3-oxopropyl]phenoxy]acetic acid is sourced from PubChem (CID 139846142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).