3-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid

C30H33FO7S — CID 11398822

IUPAC3-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid
SMILESCc1cc(OCC2(O)CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIInChI=1S/C30H33FO7S/c1-20-14-26(38-19-30(34)10-12-39(35,36)13-11-30)15-21(2)29(20)24-5-3-4-22(16-24)18-37-25-8-6-23(27(31)17-25)7-9-28(32)33/h3-6,8,14-17,34H,7,9-13,18-19H2,1-2H3,(H,32,33)
InChIKeyQJNHMSLLXLIZSI-UHFFFAOYSA-N
MW556.65 g/mol
LogP5.02
Rot. Bonds10

About 3-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid

3-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 11398822) has the molecular formula C30H33FO7S and a molecular weight of 556.65 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid
PubChem CID11398822
Molecular FormulaC30H33FO7S
Molecular Weight556.65 g/mol
Exact Mass556.19
IUPAC Name3-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid
SMILESCc1cc(OCC2(O)CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIInChI=1S/C30H33FO7S/c1-20-14-26(38-19-30(34)10-12-39(35,36)13-11-30)15-21(2)29(20)24-5-3-4-22(16-24)18-37-25-8-6-23(27(31)17-25)7-9-28(32)33/h3-6,8,14-17,34H,7,9-13,18-19H2,1-2H3,(H,32,33)
InChIKeyQJNHMSLLXLIZSI-UHFFFAOYSA-N
XLogP5.02
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.65
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid (CID 11398822) is 3-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid is Cc1cc(OCC2(O)CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1.
What is the InChIKey of 3-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is QJNHMSLLXLIZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FO7S/c1-20-14-26(38-19-30(34)10-12-39(35,36)13-11-30)15-21(2)29(20)24-5-3-4-22(16-24)18-37-25-8-6-23(27(31)17-25)7-9-28(32)33/h3-6,8,14-17,34H,7,9-13,18-19H2,1-2H3,(H,32,33).
What are the key properties of 3-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid?
3-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 556.65 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 11398822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).