2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[(4-methylsulfanyloxyphenyl)methoxy]-2-oxoethyl]phenyl]propanoic acid

C27H27FO5S2 — CID 145470513

IUPAC2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[(4-methylsulfanyloxyphenyl)methoxy]-2-oxoethyl]phenyl]propanoic acid
SMILESCSOc1ccc(COC(=O)Cc2ccc(CC(SCCc3ccc(F)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C27H27FO5S2/c1-34-33-24-12-8-22(9-13-24)18-32-26(29)17-21-4-2-20(3-5-21)16-25(27(30)31)35-15-14-19-6-10-23(28)11-7-19/h2-13,25H,14-18H2,1H3,(H,30,31)
InChIKeyHMMWGXSOOONSFX-UHFFFAOYSA-N
MW514.64 g/mol
LogP5.74
Rot. Bonds13

About 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[(4-methylsulfanyloxyphenyl)methoxy]-2-oxoethyl]phenyl]propanoic acid

2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[(4-methylsulfanyloxyphenyl)methoxy]-2-oxoethyl]phenyl]propanoic acid (PubChem CID 145470513) has the molecular formula C27H27FO5S2 and a molecular weight of 514.64 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[(4-methylsulfanyloxyphenyl)methoxy]-2-oxoethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[(4-methylsulfanyloxyphenyl)methoxy]-2-oxoethyl]phenyl]propanoic acid
PubChem CID145470513
Molecular FormulaC27H27FO5S2
Molecular Weight514.64 g/mol
Exact Mass514.13
IUPAC Name2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[(4-methylsulfanyloxyphenyl)methoxy]-2-oxoethyl]phenyl]propanoic acid
SMILESCSOc1ccc(COC(=O)Cc2ccc(CC(SCCc3ccc(F)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C27H27FO5S2/c1-34-33-24-12-8-22(9-13-24)18-32-26(29)17-21-4-2-20(3-5-21)16-25(27(30)31)35-15-14-19-6-10-23(28)11-7-19/h2-13,25H,14-18H2,1H3,(H,30,31)
InChIKeyHMMWGXSOOONSFX-UHFFFAOYSA-N
XLogP5.74
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.64
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methylsulfonyloxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid
CID 25094683
2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfanyloxyphenoxy)ethyl]phenyl]propanoic acid
CID 143243275
3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22065911
benzyl 2-(4-acetylphenyl)acetate
CID 121231799
2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-3-methoxy-3-oxopropyl]phenoxy]acetic acid
CID 139846142
(4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate
CID 141285444
methyl 3-[[2-(4-fluorophenyl)acetyl]oxymethyl]benzoate
CID 78760155
4-(4-fluorophenyl)sulfanyl-2-[[4-[(2-pyridin-2-ylacetyl)oxymethyl]phenyl]methyl]butanoic acid
CID 141229663
benzyl 2-[4-[[dimethyl-[4-(2-oxo-2-phenylmethoxyethyl)phenyl]silyl]oxy-dimethylsilyl]phenyl]acetate
CID 140798878
(4-fluorophenyl)methyl acetate
CID 14793785
4-O-benzyl 1-O-[(4-fluorophenyl)methyl] 2-phenylbutanedioate
CID 142746278
2-[(4-fluorophenyl)methyl]propanedioic acid
CID 15120643

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[(4-methylsulfanyloxyphenyl)methoxy]-2-oxoethyl]phenyl]propanoic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[(4-methylsulfanyloxyphenyl)methoxy]-2-oxoethyl]phenyl]propanoic acid (CID 145470513) is 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[(4-methylsulfanyloxyphenyl)methoxy]-2-oxoethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[(4-methylsulfanyloxyphenyl)methoxy]-2-oxoethyl]phenyl]propanoic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[(4-methylsulfanyloxyphenyl)methoxy]-2-oxoethyl]phenyl]propanoic acid is CSOc1ccc(COC(=O)Cc2ccc(CC(SCCc3ccc(F)cc3)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[(4-methylsulfanyloxyphenyl)methoxy]-2-oxoethyl]phenyl]propanoic acid?
The InChIKey is HMMWGXSOOONSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FO5S2/c1-34-33-24-12-8-22(9-13-24)18-32-26(29)17-21-4-2-20(3-5-21)16-25(27(30)31)35-15-14-19-6-10-23(28)11-7-19/h2-13,25H,14-18H2,1H3,(H,30,31).
What are the key properties of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[(4-methylsulfanyloxyphenyl)methoxy]-2-oxoethyl]phenyl]propanoic acid?
2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[(4-methylsulfanyloxyphenyl)methoxy]-2-oxoethyl]phenyl]propanoic acid has a molecular weight of 514.64 g/mol, XLogP of 5.74, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[(4-methylsulfanyloxyphenyl)methoxy]-2-oxoethyl]phenyl]propanoic acid is sourced from PubChem (CID 145470513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).