3-[4-[[3-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid

C29H31FO5 — CID 11236925

IUPAC3-[4-[[3-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid
SMILESCc1cc(OC2CCOCC2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIInChI=1S/C29H31FO5/c1-19-14-26(35-24-10-12-33-13-11-24)15-20(2)29(19)23-5-3-4-21(16-23)18-34-25-8-6-22(27(30)17-25)7-9-28(31)32/h3-6,8,14-17,24H,7,9-13,18H2,1-2H3,(H,31,32)
InChIKeyGEPQQXLIIGVLQN-UHFFFAOYSA-N
MW478.56 g/mol
LogP6.26
Rot. Bonds9

About 3-[4-[[3-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid

3-[4-[[3-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid (PubChem CID 11236925) has the molecular formula C29H31FO5 and a molecular weight of 478.56 g/mol. Its IUPAC name is 3-[4-[[3-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid
PubChem CID11236925
Molecular FormulaC29H31FO5
Molecular Weight478.56 g/mol
Exact Mass478.22
IUPAC Name3-[4-[[3-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid
SMILESCc1cc(OC2CCOCC2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIInChI=1S/C29H31FO5/c1-19-14-26(35-24-10-12-33-13-11-24)15-20(2)29(19)23-5-3-4-21(16-23)18-34-25-8-6-22(27(30)17-25)7-9-28(31)32/h3-6,8,14-17,24H,7,9-13,18H2,1-2H3,(H,31,32)
InChIKeyGEPQQXLIIGVLQN-UHFFFAOYSA-N
XLogP6.26
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid (CID 11236925) is 3-[4-[[3-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid is Cc1cc(OC2CCOCC2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1.
What is the InChIKey of 3-[4-[[3-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The InChIKey is GEPQQXLIIGVLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FO5/c1-19-14-26(35-24-10-12-33-13-11-24)15-20(2)29(19)23-5-3-4-21(16-23)18-34-25-8-6-22(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-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid?
3-[4-[[3-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid has a molecular weight of 478.56 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 11236925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).