3-[4-[[3-(2,6-dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid

C31H30O4 — CID 11190525

IUPAC3-[4-[[3-(2,6-dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCc1cc(OCc2ccccc2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C31H30O4/c1-22-17-29(35-20-25-7-4-3-5-8-25)18-23(2)31(22)27-10-6-9-26(19-27)21-34-28-14-11-24(12-15-28)13-16-30(32)33/h3-12,14-15,17-19H,13,16,20-21H2,1-2H3,(H,32,33)
InChIKeyLQOMYZIIIPFSQJ-UHFFFAOYSA-N
MW466.58 g/mol
LogP7.15
Rot. Bonds10

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

3-[4-[[3-(2,6-dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 11190525) has the molecular formula C31H30O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 3-[4-[[3-(2,6-dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(2,6-dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
PubChem CID11190525
Molecular FormulaC31H30O4
Molecular Weight466.58 g/mol
Exact Mass466.21
IUPAC Name3-[4-[[3-(2,6-dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCc1cc(OCc2ccccc2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C31H30O4/c1-22-17-29(35-20-25-7-4-3-5-8-25)18-23(2)31(22)27-10-6-9-26(19-27)21-34-28-14-11-24(12-15-28)13-16-30(32)33/h3-12,14-15,17-19H,13,16,20-21H2,1-2H3,(H,32,33)
InChIKeyLQOMYZIIIPFSQJ-UHFFFAOYSA-N
XLogP7.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(2,6-dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(2,6-dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid (CID 11190525) is 3-[4-[[3-(2,6-dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(2,6-dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(2,6-dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid is Cc1cc(OCc2ccccc2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[[3-(2,6-dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is LQOMYZIIIPFSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O4/c1-22-17-29(35-20-25-7-4-3-5-8-25)18-23(2)31(22)27-10-6-9-26(19-27)21-34-28-14-11-24(12-15-28)13-16-30(32)33/h3-12,14-15,17-19H,13,16,20-21H2,1-2H3,(H,32,33).
What are the key properties of 3-[4-[[3-(2,6-dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?
3-[4-[[3-(2,6-dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 466.58 g/mol, XLogP of 7.15, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(2,6-dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 11190525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).