2-[6-[[3-(2,6-dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C32H30O5 — CID 23111682

IUPAC2-[6-[[3-(2,6-dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(OCc2ccccc2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIInChI=1S/C32H30O5/c1-21-13-28(36-18-23-7-4-3-5-8-23)14-22(2)32(21)25-10-6-9-24(15-25)19-35-27-11-12-29-26(16-31(33)34)20-37-30(29)17-27/h3-15,17,26H,16,18-20H2,1-2H3,(H,33,34)
InChIKeyFXGGUASZKJPIEA-UHFFFAOYSA-N
MW494.59 g/mol
LogP7.08
Rot. Bonds9

About 2-[6-[[3-(2,6-dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[3-(2,6-dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 23111682) has the molecular formula C32H30O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is 2-[6-[[3-(2,6-dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[3-(2,6-dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID23111682
Molecular FormulaC32H30O5
Molecular Weight494.59 g/mol
Exact Mass494.21
IUPAC Name2-[6-[[3-(2,6-dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(OCc2ccccc2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIInChI=1S/C32H30O5/c1-21-13-28(36-18-23-7-4-3-5-8-23)14-22(2)32(21)25-10-6-9-24(15-25)19-35-27-11-12-29-26(16-31(33)34)20-37-30(29)17-27/h3-15,17,26H,16,18-20H2,1-2H3,(H,33,34)
InChIKeyFXGGUASZKJPIEA-UHFFFAOYSA-N
XLogP7.08
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-(2,6-dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[3-(2,6-dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 23111682) is 2-[6-[[3-(2,6-dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[3-(2,6-dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[3-(2,6-dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(OCc2ccccc2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1.
What is the InChIKey of 2-[6-[[3-(2,6-dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is FXGGUASZKJPIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O5/c1-21-13-28(36-18-23-7-4-3-5-8-23)14-22(2)32(21)25-10-6-9-24(15-25)19-35-27-11-12-29-26(16-31(33)34)20-37-30(29)17-27/h3-15,17,26H,16,18-20H2,1-2H3,(H,33,34).
What are the key properties of 2-[6-[[3-(2,6-dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[3-(2,6-dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 494.59 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-(2,6-dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 23111682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).