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

C29H31FO6S — CID 11203294

IUPAC3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid
SMILESCc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIInChI=1S/C29H31FO6S/c1-19-14-26(36-24-10-12-37(33,34)13-11-24)15-20(2)29(19)23-5-3-4-21(16-23)18-35-25-8-6-22(27(30)17-25)7-9-28(31)32/h3-6,8,14-17,24H,7,9-13,18H2,1-2H3,(H,31,32)
InChIKeyRPAHCZZXEGWBDL-UHFFFAOYSA-N
MW526.63 g/mol
LogP5.66
Rot. Bonds9

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

3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid (PubChem CID 11203294) has the molecular formula C29H31FO6S and a molecular weight of 526.63 g/mol. Its IUPAC name is 3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid
PubChem CID11203294
Molecular FormulaC29H31FO6S
Molecular Weight526.63 g/mol
Exact Mass526.18
IUPAC Name3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid
SMILESCc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIInChI=1S/C29H31FO6S/c1-19-14-26(36-24-10-12-37(33,34)13-11-24)15-20(2)29(19)23-5-3-4-21(16-23)18-35-25-8-6-22(27(30)17-25)7-9-28(31)32/h3-6,8,14-17,24H,7,9-13,18H2,1-2H3,(H,31,32)
InChIKeyRPAHCZZXEGWBDL-UHFFFAOYSA-N
XLogP5.66
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid (CID 11203294) is 3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid is Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1.
What is the InChIKey of 3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The InChIKey is RPAHCZZXEGWBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FO6S/c1-19-14-26(36-24-10-12-37(33,34)13-11-24)15-20(2)29(19)23-5-3-4-21(16-23)18-35-25-8-6-22(27(30)17-25)7-9-28(31)32/h3-6,8,14-17,24H,7,9-13,18H2,1-2H3,(H,31,32).
What are the key properties of 3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid?
3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid has a molecular weight of 526.63 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 11203294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).