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

C29H32O6 — CID 23111734

IUPAC2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)OCC4CC(=O)O)c2)c(C)c1
InChIInChI=1S/C29H32O6/c1-4-32-10-11-33-25-12-19(2)29(20(3)13-25)22-7-5-6-21(14-22)17-34-24-8-9-26-23(15-28(30)31)18-35-27(26)16-24/h5-9,12-14,16,23H,4,10-11,15,17-18H2,1-3H3,(H,30,31)
InChIKeyGWJDMRAKYPGSSI-UHFFFAOYSA-N
MW476.57 g/mol
LogP5.92
Rot. Bonds11

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

2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 23111734) has the molecular formula C29H32O6 and a molecular weight of 476.57 g/mol. Its IUPAC name is 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID23111734
Molecular FormulaC29H32O6
Molecular Weight476.57 g/mol
Exact Mass476.22
IUPAC Name2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)OCC4CC(=O)O)c2)c(C)c1
InChIInChI=1S/C29H32O6/c1-4-32-10-11-33-25-12-19(2)29(20(3)13-25)22-7-5-6-21(14-22)17-34-24-8-9-26-23(15-28(30)31)18-35-27(26)16-24/h5-9,12-14,16,23H,4,10-11,15,17-18H2,1-3H3,(H,30,31)
InChIKeyGWJDMRAKYPGSSI-UHFFFAOYSA-N
XLogP5.92
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 23111734) is 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)OCC4CC(=O)O)c2)c(C)c1.
What is the InChIKey of 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is GWJDMRAKYPGSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O6/c1-4-32-10-11-33-25-12-19(2)29(20(3)13-25)22-7-5-6-21(14-22)17-34-24-8-9-26-23(15-28(30)31)18-35-27(26)16-24/h5-9,12-14,16,23H,4,10-11,15,17-18H2,1-3H3,(H,30,31).
What are the key properties of 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 476.57 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 23111734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).