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

C25H21NO4 — CID 141377350

IUPAC2-[6-[[3-[2-(3-aminophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESNc1cccc(C#Cc2cccc(COc3ccc4c(c3)OCC4CC(=O)O)c2)c1
InChIInChI=1S/C25H21NO4/c26-21-6-2-4-18(12-21)8-7-17-3-1-5-19(11-17)15-29-22-9-10-23-20(13-25(27)28)16-30-24(23)14-22/h1-6,9-12,14,20H,13,15-16,26H2,(H,27,28)
InChIKeyMKTAVBJNRGSFCC-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.20
Rot. Bonds5

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

2-[6-[[3-[2-(3-aminophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 141377350) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-[6-[[3-[2-(3-aminophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[3-[2-(3-aminophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID141377350
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name2-[6-[[3-[2-(3-aminophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESNc1cccc(C#Cc2cccc(COc3ccc4c(c3)OCC4CC(=O)O)c2)c1
InChIInChI=1S/C25H21NO4/c26-21-6-2-4-18(12-21)8-7-17-3-1-5-19(11-17)15-29-22-9-10-23-20(13-25(27)28)16-30-24(23)14-22/h1-6,9-12,14,20H,13,15-16,26H2,(H,27,28)
InChIKeyMKTAVBJNRGSFCC-UHFFFAOYSA-N
XLogP4.20
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[[3-[2-(4-hydroxyphenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 141377359
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-[(3S)-6-[(6-amino-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 169306834
2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 170016646
2-[(3R)-6-(methoxymethoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 125300617
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-[(3S)-6-[[3-(2,6-dimethyl-4-piperidin-4-yloxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 71656906
2-[6-[(2-hydroxy-4-methylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123398259
2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-oxolan-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 71656814
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-[4-[1-(2-hydroxypropanoyl)azetidin-3-yl]oxy-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 78140771

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-[2-(3-aminophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[3-[2-(3-aminophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 141377350) is 2-[6-[[3-[2-(3-aminophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[3-[2-(3-aminophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[3-[2-(3-aminophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Nc1cccc(C#Cc2cccc(COc3ccc4c(c3)OCC4CC(=O)O)c2)c1.
What is the InChIKey of 2-[6-[[3-[2-(3-aminophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is MKTAVBJNRGSFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4/c26-21-6-2-4-18(12-21)8-7-17-3-1-5-19(11-17)15-29-22-9-10-23-20(13-25(27)28)16-30-24(23)14-22/h1-6,9-12,14,20H,13,15-16,26H2,(H,27,28).
What are the key properties of 2-[6-[[3-[2-(3-aminophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[3-[2-(3-aminophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 399.45 g/mol, XLogP of 4.20, 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-(3-aminophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 141377350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).