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

C27H23NO5 — CID 141377373

IUPAC2-[6-[[3-[2-(4-acetamidophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCC(=O)Nc1ccc(C#Cc2cccc(COc3ccc4c(c3)OCC4CC(=O)O)c2)cc1
InChIInChI=1S/C27H23NO5/c1-18(29)28-23-9-7-19(8-10-23)5-6-20-3-2-4-21(13-20)16-32-24-11-12-25-22(14-27(30)31)17-33-26(25)15-24/h2-4,7-13,15,22H,14,16-17H2,1H3,(H,28,29)(H,30,31)
InChIKeyYXYGEUSLSSWZQL-UHFFFAOYSA-N
MW441.48 g/mol
LogP4.57
Rot. Bonds6

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

2-[6-[[3-[2-(4-acetamidophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 141377373) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-[6-[[3-[2-(4-acetamidophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[3-[2-(4-acetamidophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID141377373
Molecular FormulaC27H23NO5
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Name2-[6-[[3-[2-(4-acetamidophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCC(=O)Nc1ccc(C#Cc2cccc(COc3ccc4c(c3)OCC4CC(=O)O)c2)cc1
InChIInChI=1S/C27H23NO5/c1-18(29)28-23-9-7-19(8-10-23)5-6-20-3-2-4-21(13-20)16-32-24-11-12-25-22(14-27(30)31)17-33-26(25)15-24/h2-4,7-13,15,22H,14,16-17H2,1H3,(H,28,29)(H,30,31)
InChIKeyYXYGEUSLSSWZQL-UHFFFAOYSA-N
XLogP4.57
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-[2-(4-acetamidophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[3-[2-(4-acetamidophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 141377373) is 2-[6-[[3-[2-(4-acetamidophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[3-[2-(4-acetamidophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[3-[2-(4-acetamidophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CC(=O)Nc1ccc(C#Cc2cccc(COc3ccc4c(c3)OCC4CC(=O)O)c2)cc1.
What is the InChIKey of 2-[6-[[3-[2-(4-acetamidophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is YXYGEUSLSSWZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO5/c1-18(29)28-23-9-7-19(8-10-23)5-6-20-3-2-4-21(13-20)16-32-24-11-12-25-22(14-27(30)31)17-33-26(25)15-24/h2-4,7-13,15,22H,14,16-17H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-[6-[[3-[2-(4-acetamidophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[3-[2-(4-acetamidophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 441.48 g/mol, XLogP of 4.57, 6 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-acetamidophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 141377373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).