3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoic acid

C23H20Cl2FNO3S — CID 19037982

IUPAC3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoic acid
SMILESO=C(O)CCc1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc1ccc(F)cc1
InChIInChI=1S/C23H20Cl2FNO3S/c24-18-2-1-3-19(25)23(18)31-14-17-8-10-21(20(27-17)9-11-22(28)29)30-13-12-15-4-6-16(26)7-5-15/h1-8,10H,9,11-14H2,(H,28,29)
InChIKeyYPBHGNUFVPIQEJ-UHFFFAOYSA-N
MW480.39 g/mol
LogP6.46
Rot. Bonds10

About 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoic acid

3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoic acid (PubChem CID 19037982) has the molecular formula C23H20Cl2FNO3S and a molecular weight of 480.39 g/mol. Its IUPAC name is 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoic acid
PubChem CID19037982
Molecular FormulaC23H20Cl2FNO3S
Molecular Weight480.39 g/mol
Exact Mass479.05
IUPAC Name3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoic acid
SMILESO=C(O)CCc1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc1ccc(F)cc1
InChIInChI=1S/C23H20Cl2FNO3S/c24-18-2-1-3-19(25)23(18)31-14-17-8-10-21(20(27-17)9-11-22(28)29)30-13-12-15-4-6-16(26)7-5-15/h1-8,10H,9,11-14H2,(H,28,29)
InChIKeyYPBHGNUFVPIQEJ-UHFFFAOYSA-N
XLogP6.46
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.39
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

sodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoate
CID 23713241
sodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]propanoate
CID 23713240
(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]prop-2-enoic acid
CID 10529082
(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[(4-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoate
CID 19037974
(E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-[(2,4,6-trichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoate
CID 19037986
methyl (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]prop-2-enoate
CID 10767837
2-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-3-[4-(4-fluorophenyl)butoxy]prop-2-enoic acid
CID 67584936
lithium (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoate
CID 23671022
3-[6-[(2,6-dimethylphenyl)sulfanylmethyl]-3-(2-phenylethoxy)-2-pyridinyl]prop-2-enamide
CID 56628519
(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-2-(4-phenylbutoxy)prop-2-enoic acid
CID 67583751
3-(2-chloro-4-fluorophenoxy)propanoic acid
CID 16778332
ethane;3-(4-fluorophenyl)propanoic acid
CID 142046245

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoic acid (CID 19037982) is 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoic acid is O=C(O)CCc1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc1ccc(F)cc1.
What is the InChIKey of 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoic acid?
The InChIKey is YPBHGNUFVPIQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2FNO3S/c24-18-2-1-3-19(25)23(18)31-14-17-8-10-21(20(27-17)9-11-22(28)29)30-13-12-15-4-6-16(26)7-5-15/h1-8,10H,9,11-14H2,(H,28,29).
What are the key properties of 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoic acid?
3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoic acid has a molecular weight of 480.39 g/mol, XLogP of 6.46, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 19037982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).