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

C25H20O5 — CID 141377359

IUPAC2-[6-[[3-[2-(4-hydroxyphenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)CC1COc2cc(OCc3cccc(C#Cc4ccc(O)cc4)c3)ccc21
InChIInChI=1S/C25H20O5/c26-21-8-6-17(7-9-21)4-5-18-2-1-3-19(12-18)15-29-22-10-11-23-20(13-25(27)28)16-30-24(23)14-22/h1-3,6-12,14,20,26H,13,15-16H2,(H,27,28)
InChIKeyYQAVMZZDRMRRSA-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.32
Rot. Bonds5

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

2-[6-[[3-[2-(4-hydroxyphenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 141377359) has the molecular formula C25H20O5 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-[6-[[3-[2-(4-hydroxyphenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[3-[2-(4-hydroxyphenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID141377359
Molecular FormulaC25H20O5
Molecular Weight400.43 g/mol
Exact Mass400.13
IUPAC Name2-[6-[[3-[2-(4-hydroxyphenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)CC1COc2cc(OCc3cccc(C#Cc4ccc(O)cc4)c3)ccc21
InChIInChI=1S/C25H20O5/c26-21-8-6-17(7-9-21)4-5-18-2-1-3-19(12-18)15-29-22-10-11-23-20(13-25(27)28)16-30-24(23)14-22/h1-3,6-12,14,20,26H,13,15-16H2,(H,27,28)
InChIKeyYQAVMZZDRMRRSA-UHFFFAOYSA-N
XLogP4.32
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[6-[[3-[2-(4-hydroxyphenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid with MolForge

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Related Compounds

2-[6-[[3-[2-(3-aminophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 141377350
2-[6-[[3-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 141377354
2-[6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 127031407
2-[6-[[3-(5-hydroxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123746153
2-[(3R)-6-(methoxymethoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 125300617
2-[(3S)-6-[[3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 163527218
2-[6-[(2-hydroxy-4-methylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123398259
2-[6-[3-[4-(4-cyanophenyl)phenoxy]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111792
2-[6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 127033232
2-[6-[[3-(5-hydroxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;oxolane
CID 144768043
2-[(3S)-6-[[3-(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 90647059
2-[6-[[3-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 118051808

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-[2-(4-hydroxyphenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[3-[2-(4-hydroxyphenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 141377359) is 2-[6-[[3-[2-(4-hydroxyphenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[3-[2-(4-hydroxyphenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[3-[2-(4-hydroxyphenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is O=C(O)CC1COc2cc(OCc3cccc(C#Cc4ccc(O)cc4)c3)ccc21.
What is the InChIKey of 2-[6-[[3-[2-(4-hydroxyphenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is YQAVMZZDRMRRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O5/c26-21-8-6-17(7-9-21)4-5-18-2-1-3-19(12-18)15-29-22-10-11-23-20(13-25(27)28)16-30-24(23)14-22/h1-3,6-12,14,20,26H,13,15-16H2,(H,27,28).
What are the key properties of 2-[6-[[3-[2-(4-hydroxyphenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[3-[2-(4-hydroxyphenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 400.43 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-[2-(4-hydroxyphenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 141377359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).