2-[2-[[7-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid

C26H24FNO5 — CID 176877310

IUPAC2-[2-[[7-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)c(OCc2cc(-c3cccc([C@H](N)CF)c3)c3occc3c2)c1
InChIInChI=1S/C26H24FNO5/c1-31-21-6-5-19(12-25(29)30)24(13-21)33-15-16-9-20-7-8-32-26(20)22(10-16)17-3-2-4-18(11-17)23(28)14-27/h2-11,13,23H,12,14-15,28H2,1H3,(H,29,30)/t23-/m1/s1
InChIKeyUUXXJGRTEJAVAO-HSZRJFAPSA-N
MW449.48 g/mol
LogP5.28
Rot. Bonds9

About 2-[2-[[7-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid

2-[2-[[7-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid (PubChem CID 176877310) has the molecular formula C26H24FNO5 and a molecular weight of 449.48 g/mol. Its IUPAC name is 2-[2-[[7-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid
PubChem CID176877310
Molecular FormulaC26H24FNO5
Molecular Weight449.48 g/mol
Exact Mass449.16
IUPAC Name2-[2-[[7-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)c(OCc2cc(-c3cccc([C@H](N)CF)c3)c3occc3c2)c1
InChIInChI=1S/C26H24FNO5/c1-31-21-6-5-19(12-25(29)30)24(13-21)33-15-16-9-20-7-8-32-26(20)22(10-16)17-3-2-4-18(11-17)23(28)14-27/h2-11,13,23H,12,14-15,28H2,1H3,(H,29,30)/t23-/m1/s1
InChIKeyUUXXJGRTEJAVAO-HSZRJFAPSA-N
XLogP5.28
TPSA94.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[7-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid with MolForge

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Related Compounds

ethyl 2-[2-[[7-[3-[1-(tert-butylsulfanylamino)-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate
CID 156724650
2-[4-methoxy-2-[(7-prop-1-en-2-yl-1-benzofuran-5-yl)methoxy]phenyl]acetic acid
CID 153350239
sodium;2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;methyl 2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide
CID 157324414
methyl 2-[2-[[7-[3-(1-amino-2-methylpropyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 156724643
2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethane
CID 153350494
2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid
CID 139560861
2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
CID 139561102
2-[2-[[7-[2-(1-amino-2-hydroxyethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560214
2-[2-[[7-[2-(1-amino-2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139559780
2-[4-acetyl-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560826
2-[2-[[7-[3-(1-amino-2-hydroxyethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560250
(3S)-3-amino-3-[3-(2,4-dimethoxyphenyl)phenyl]propanoic acid
CID 135366980

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid (CID 176877310) is 2-[2-[[7-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)c(OCc2cc(-c3cccc([C@H](N)CF)c3)c3occc3c2)c1.
What is the InChIKey of 2-[2-[[7-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid?
The InChIKey is UUXXJGRTEJAVAO-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H24FNO5/c1-31-21-6-5-19(12-25(29)30)24(13-21)33-15-16-9-20-7-8-32-26(20)22(10-16)17-3-2-4-18(11-17)23(28)14-27/h2-11,13,23H,12,14-15,28H2,1H3,(H,29,30)/t23-/m1/s1.
What are the key properties of 2-[2-[[7-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid?
2-[2-[[7-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid has a molecular weight of 449.48 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 176877310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).