2-methyl-3-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]propanoic acid

C29H26O3 — CID 21362849

IUPAC2-methyl-3-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]propanoic acid
SMILESCC(Cc1ccccc1-c1cccc(-c2ccccc2OCc2ccccc2)c1)C(=O)O
InChIInChI=1S/C29H26O3/c1-21(29(30)31)18-23-12-5-6-15-26(23)24-13-9-14-25(19-24)27-16-7-8-17-28(27)32-20-22-10-3-2-4-11-22/h2-17,19,21H,18,20H2,1H3,(H,30,31)
InChIKeyBWEWSCNBSSRZNC-UHFFFAOYSA-N
MW422.52 g/mol
LogP6.86
Rot. Bonds8

About 2-methyl-3-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]propanoic acid

2-methyl-3-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]propanoic acid (PubChem CID 21362849) has the molecular formula C29H26O3 and a molecular weight of 422.52 g/mol. Its IUPAC name is 2-methyl-3-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]propanoic acid
PubChem CID21362849
Molecular FormulaC29H26O3
Molecular Weight422.52 g/mol
Exact Mass422.19
IUPAC Name2-methyl-3-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]propanoic acid
SMILESCC(Cc1ccccc1-c1cccc(-c2ccccc2OCc2ccccc2)c1)C(=O)O
InChIInChI=1S/C29H26O3/c1-21(29(30)31)18-23-12-5-6-15-26(23)24-13-9-14-25(19-24)27-16-7-8-17-28(27)32-20-22-10-3-2-4-11-22/h2-17,19,21H,18,20H2,1H3,(H,30,31)
InChIKeyBWEWSCNBSSRZNC-UHFFFAOYSA-N
XLogP6.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]propanoic acid (CID 21362849) is 2-methyl-3-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]propanoic acid is CC(Cc1ccccc1-c1cccc(-c2ccccc2OCc2ccccc2)c1)C(=O)O.
What is the InChIKey of 2-methyl-3-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]propanoic acid?
The InChIKey is BWEWSCNBSSRZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O3/c1-21(29(30)31)18-23-12-5-6-15-26(23)24-13-9-14-25(19-24)27-16-7-8-17-28(27)32-20-22-10-3-2-4-11-22/h2-17,19,21H,18,20H2,1H3,(H,30,31).
What are the key properties of 2-methyl-3-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]propanoic acid?
2-methyl-3-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]propanoic acid has a molecular weight of 422.52 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 21362849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).