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

C26H23F2NO6 — CID 141440201

IUPAC2-[6-[[4-[2-(3,4-difluorophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCON=C(COc1ccc(COc2ccc3c(c2)OCC3CC(=O)O)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C26H23F2NO6/c1-32-29-24(17-4-9-22(27)23(28)10-17)15-34-19-5-2-16(3-6-19)13-33-20-7-8-21-18(11-26(30)31)14-35-25(21)12-20/h2-10,12,18H,11,13-15H2,1H3,(H,30,31)
InChIKeyBEUZWIJEDKTVNU-UHFFFAOYSA-N
MW483.47 g/mol
LogP4.92
Rot. Bonds10

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

2-[6-[[4-[2-(3,4-difluorophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 141440201) has the molecular formula C26H23F2NO6 and a molecular weight of 483.47 g/mol. Its IUPAC name is 2-[6-[[4-[2-(3,4-difluorophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[4-[2-(3,4-difluorophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID141440201
Molecular FormulaC26H23F2NO6
Molecular Weight483.47 g/mol
Exact Mass483.15
IUPAC Name2-[6-[[4-[2-(3,4-difluorophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCON=C(COc1ccc(COc2ccc3c(c2)OCC3CC(=O)O)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C26H23F2NO6/c1-32-29-24(17-4-9-22(27)23(28)10-17)15-34-19-5-2-16(3-6-19)13-33-20-7-8-21-18(11-26(30)31)14-35-25(21)12-20/h2-10,12,18H,11,13-15H2,1H3,(H,30,31)
InChIKeyBEUZWIJEDKTVNU-UHFFFAOYSA-N
XLogP4.92
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[6-[[4-(2-phenyl-2-propoxyiminoethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 141440211
2-[(3R)-6-(methoxymethoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 125300617
2-[6-[(2-hydroxy-4-methylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123398259
2-[6-[[3-[2-(4-hydroxyphenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 141377359
2-[6-[[3-[2-(3-aminophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 141377350
(Z)-N-methoxy-2-[2-methoxy-4-[(3-methyl-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]phenoxy]-1-phenylethanimine
CID 172922259
3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640142
2-[6-[(7-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 169306887
2-[(3S)-6-[(6-methyl-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 170016620
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
disodium;3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate;3-[5-[4-[[4-[(2Z)-2-(4-isocyanophenyl)-2-methoxyiminoethoxy]phenyl]methylamino]phenyl]-3-methyl-1,2-oxazol-4-yl]propanoic acid;(3Z)-3-methoxyimino-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;2-[6-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;2-[4-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-methyl-1,2-oxazol-5-yl]acetic acid;3-[2-methoxy-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 172951793
methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 86722075

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[2-(3,4-difluorophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[4-[2-(3,4-difluorophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 141440201) is 2-[6-[[4-[2-(3,4-difluorophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[4-[2-(3,4-difluorophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[4-[2-(3,4-difluorophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CON=C(COc1ccc(COc2ccc3c(c2)OCC3CC(=O)O)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[6-[[4-[2-(3,4-difluorophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is BEUZWIJEDKTVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2NO6/c1-32-29-24(17-4-9-22(27)23(28)10-17)15-34-19-5-2-16(3-6-19)13-33-20-7-8-21-18(11-26(30)31)14-35-25(21)12-20/h2-10,12,18H,11,13-15H2,1H3,(H,30,31).
What are the key properties of 2-[6-[[4-[2-(3,4-difluorophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[4-[2-(3,4-difluorophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 483.47 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-[2-(3,4-difluorophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 141440201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).